GENERAL INFO

Title: Monoterpenes-04-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193098
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.715587254 Eh
Zero-point correction 0.234175 Eh
Thermal correction to Energy 0.245042 Eh
Thermal correction to Enthalpy 0.245986 Eh
Thermal correction to Gibbs Free Energy 0.198415 Eh
Sum of electronic and zero-point Energies -390.481412 Eh
Sum of electronic and thermal Energies -390.470545 Eh
Sum of electronic and thermal Enthalpies -390.469601 Eh
Sum of electronic and thermal Free Energies -390.517172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -0.5216 -0.1686 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6573 -61.6634 -63.9347 0.3065 -0.3588 0.9017

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Energies

Energy Value Units
SCF Done: -390.715587254 Eh
Zero-point correction 0.234175 Eh
Thermal correction to Energy 0.245042 Eh
Thermal correction to Enthalpy 0.245986 Eh
Thermal correction to Gibbs Free Energy 0.198415 Eh
Sum of electronic and zero-point Energies -390.481412 Eh
Sum of electronic and thermal Energies -390.470545 Eh
Sum of electronic and thermal Enthalpies -390.469601 Eh
Sum of electronic and thermal Free Energies -390.517172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -0.5216 -0.1686 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6574 -61.6634 -63.9347 0.3065 -0.3588 0.9017

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Energies

Energy Value Units
SCF Done: -387.975869003 Eh

alpha-alpha T2 = 0.5702706081e-01 E2 = -0.1610542915e+00
alpha-beta T2 = 0.3380246290e+00 E2 = -0.9750239316e+00
beta-beta T2 = 0.5702706081e-01 E2 = -0.1610542915e+00
ANorm 0.1205022303e+01
E2 -0.1297132515e+01
EUMP2 -0.38927300151796e+03
Energy Value Units
HF -387.975869 Eh
MP2 -389.2730015 Eh
MP3 -389.3498835 Eh
MP4D -389.3829065 Eh
MP4DQ -389.3555685 Eh
MP4SDTQ -389.4188549 Eh
MP4SDQ -389.3675467 Eh
CCSD -389.3693485 Eh
CCSD(T) -389.4209603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0396 -0.4806 -0.1653 0.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6892 -62.2262 -65.6857 0.3020 -0.4593 1.1987

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Energies

Energy Value Units
SCF Done: -387.982587666 Eh

alpha-alpha T2 = 0.5884723704e-01 E2 = -0.1634389164e+00
alpha-beta T2 = 0.3437026223e+00 E2 = -0.9837551876e+00
beta-beta T2 = 0.5884723704e-01 E2 = -0.1634389164e+00
ANorm 0.1208882582e+01
E2 -0.1310633020e+01
EUMP2 -0.38929322068667e+03
Energy Value Units
HF -387.9825877 Eh
MP2 -389.2932207 Eh
MP3 -389.3687594 Eh
MP4D -389.4021883 Eh
MP4DQ -389.373907 Eh
MP4SDQ -389.3864862 Eh
MP4SDTQ -389.4402004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0223 -0.5901 -0.2220 0.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4256 -62.9916 -66.8909 0.3736 -0.4461 1.3169

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Energies

Energy Value Units
SCF Done: -388.020878936 Eh

alpha-alpha T2 = 0.6571742052e-01 E2 = -0.1879454633e+00
alpha-beta T2 = 0.3914126385e+00 E2 = -0.1216398095e+01
beta-beta T2 = 0.6571742052e-01 E2 = -0.1879454633e+00
ANorm 0.1234037066e+01
E2 -0.1592289022e+01
EUMP2 -0.38961316795746e+03
Energy Value Units
HF -388.0208789 Eh
MP2 -389.613168 Eh
MP3 -389.6993148 Eh
MP4D -389.736251 Eh
MP4DQ -389.6943234 Eh
MP4SDQ -389.7056946 Eh
MP4SDTQ -389.7777048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 -0.4965 -0.1701 0.5259

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3907 -61.9301 -65.0040 0.2974 -0.4469 1.1544

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Energies

Energy Value Units
SCF Done: -388.098436939 Eh

alpha-alpha T2 = 0.7006832291e-01 E2 = -0.2179588852e+00
alpha-beta T2 = 0.4176028415e+00 E2 = -0.1674494648e+01
beta-beta T2 = 0.7006832291e-01 E2 = -0.2179588852e+00
ANorm 0.1248094342e+01
E2 -0.2110412419e+01
EUMP2 -0.39020884935781e+03
Energy Value Units
HF -388.0984369 Eh
MP2 -390.2088494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0209 -0.6187 -0.2210 0.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8994 -62.5808 -66.2511 0.3779 -0.4276 1.2833

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Energies

Energy Value Units
SCF Done: -388.129048651 Eh

Energy Value Units
HF -388.1290487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 -0.6133 -0.2219 0.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9298 -62.5947 -66.1784 0.3559 -0.4393 1.2657

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Energies

Energy Value Units
SCF Done: -388.135051514 Eh

Energy Value Units
HF -388.1350515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -0.6152 -0.2219 0.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9358 -62.5924 -66.1559 0.3577 -0.4357 1.2612

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