GENERAL INFO

Title: Monoterpenes-40-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193062
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: -390.680642446 Eh
Zero-point correction 0.235460 Eh
Thermal correction to Energy 0.245136 Eh
Thermal correction to Enthalpy 0.246080 Eh
Thermal correction to Gibbs Free Energy 0.202079 Eh
Sum of electronic and zero-point Energies -390.445182 Eh
Sum of electronic and thermal Energies -390.435506 Eh
Sum of electronic and thermal Enthalpies -390.434562 Eh
Sum of electronic and thermal Free Energies -390.478564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 0.0405 -0.1479 0.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1447 -63.8521 -62.8983 -0.2982 0.2226 -1.0614

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Energies

Energy Value Units
SCF Done: -390.680642446 Eh
Zero-point correction 0.235460 Eh
Thermal correction to Energy 0.245136 Eh
Thermal correction to Enthalpy 0.246080 Eh
Thermal correction to Gibbs Free Energy 0.202079 Eh
Sum of electronic and zero-point Energies -390.445182 Eh
Sum of electronic and thermal Energies -390.435506 Eh
Sum of electronic and thermal Enthalpies -390.434562 Eh
Sum of electronic and thermal Free Energies -390.478564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0093 0.0405 -0.1479 0.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1447 -63.8521 -62.8983 -0.2982 0.2226 -1.0614

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Energies

Energy Value Units
SCF Done: -387.941210425 Eh

alpha-alpha T2 = 0.5776139053e-01 E2 = -0.1640753469e+00
alpha-beta T2 = 0.3374814277e+00 E2 = -0.9836320065e+00
beta-beta T2 = 0.5776139053e-01 E2 = -0.1640753469e+00
ANorm 0.1205406242e+01
E2 -0.1311782700e+01
EUMP2 -0.38925299312479e+03
Energy Value Units
HF -387.9412104 Eh
MP2 -389.2529931 Eh
MP3 -389.3261921 Eh
MP4D -389.359472 Eh
MP4DQ -389.3326568 Eh
MP4SDTQ -389.3964037 Eh
MP4SDQ -389.3442572 Eh
CCSD -389.3456661 Eh
CCSD(T) -389.3978363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -0.0051 -0.1032 0.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0604 -64.9594 -63.7789 -0.4597 0.0394 -1.3548

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Energies

Energy Value Units
SCF Done: -387.946511463 Eh

alpha-alpha T2 = 0.5943477815e-01 E2 = -0.1664060666e+00
alpha-beta T2 = 0.3425878947e+00 E2 = -0.9923657008e+00
beta-beta T2 = 0.5943477815e-01 E2 = -0.1664060666e+00
ANorm 0.1208907544e+01
E2 -0.1325177834e+01
EUMP2 -0.38927168929697e+03
Energy Value Units
HF -387.9465115 Eh
MP2 -389.2716893 Eh
MP3 -389.3434647 Eh
MP4D -389.3772881 Eh
MP4DQ -389.3496797 Eh
MP4SDQ -389.3621156 Eh
MP4SDTQ -389.4165303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0820 0.0931 -0.1792 0.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9120 -66.1039 -64.6766 -0.7099 0.2152 -1.3063

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Energies

Energy Value Units
SCF Done: -387.985480078 Eh

alpha-alpha T2 = 0.6657624416e-01 E2 = -0.1918009999e+00
alpha-beta T2 = 0.3911781587e+00 E2 = -0.1228157867e+01
beta-beta T2 = 0.6657624416e-01 E2 = -0.1918009999e+00
ANorm 0.1234637861e+01
E2 -0.1611759867e+01
EUMP2 -0.38959723994461e+03
Energy Value Units
HF -387.9854801 Eh
MP2 -389.5972399 Eh
MP3 -389.6784654 Eh
MP4D -389.7160756 Eh
MP4DQ -389.6746691 Eh
MP4SDQ -389.6858324 Eh
MP4SDTQ -389.7593768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0018 -0.1117 0.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7125 -64.5731 -63.4380 -0.4133 0.1384 -1.3034

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Energies

Energy Value Units
SCF Done: -388.060920016 Eh

alpha-alpha T2 = 0.7078877209e-01 E2 = -0.2217219248e+00
alpha-beta T2 = 0.4167082237e+00 E2 = -0.1686039386e+01
beta-beta T2 = 0.7078877209e-01 E2 = -0.2217219248e+00
ANorm 0.1248313169e+01
E2 -0.2129483235e+01
EUMP2 -0.39019040325151e+03
Energy Value Units
HF -388.06092 Eh
MP2 -390.1904033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0915 0.1135 -0.2004 0.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4240 -65.5951 -64.2562 -0.7283 0.3046 -1.2349

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Energies

Energy Value Units
SCF Done: -388.090341104 Eh

Energy Value Units
HF -388.0903411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 0.1109 -0.1983 0.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4169 -65.5838 -64.2369 -0.7136 0.3051 -1.2399

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Energies

Energy Value Units
SCF Done: -388.096259456 Eh

Energy Value Units
HF -388.0962595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0906 0.1108 -0.1998 0.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4090 -65.5658 -64.2241 -0.7157 0.3106 -1.2329

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