GENERAL INFO

Title: Monoterpenes-27-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193075
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: -390.693680482 Eh
Zero-point correction 0.233704 Eh
Thermal correction to Energy 0.244357 Eh
Thermal correction to Enthalpy 0.245301 Eh
Thermal correction to Gibbs Free Energy 0.198426 Eh
Sum of electronic and zero-point Energies -390.459977 Eh
Sum of electronic and thermal Energies -390.449324 Eh
Sum of electronic and thermal Enthalpies -390.448380 Eh
Sum of electronic and thermal Free Energies -390.495255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0576 -0.2393 0.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1118 -63.7649 -61.5944 -0.3494 0.1967 -0.7159

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Energies

Energy Value Units
SCF Done: -390.693680482 Eh
Zero-point correction 0.233704 Eh
Thermal correction to Energy 0.244357 Eh
Thermal correction to Enthalpy 0.245301 Eh
Thermal correction to Gibbs Free Energy 0.198426 Eh
Sum of electronic and zero-point Energies -390.459977 Eh
Sum of electronic and thermal Energies -390.449324 Eh
Sum of electronic and thermal Enthalpies -390.448380 Eh
Sum of electronic and thermal Free Energies -390.495255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0576 -0.2393 0.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1118 -63.7649 -61.5944 -0.3494 0.1967 -0.7159

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Energies

Energy Value Units
SCF Done: -387.954854547 Eh

alpha-alpha T2 = 0.5725836482e-01 E2 = -0.1630827724e+00
alpha-beta T2 = 0.3348624439e+00 E2 = -0.9783668642e+00
beta-beta T2 = 0.5725836482e-01 E2 = -0.1630827724e+00
ANorm 0.1203901646e+01
E2 -0.1304532409e+01
EUMP2 -0.38925938695567e+03
Energy Value Units
HF -387.9548545 Eh
MP2 -389.259387 Eh
MP3 -389.3334035 Eh
MP4D -389.3661696 Eh
MP4DQ -389.3395094 Eh
MP4SDTQ -389.401777 Eh
MP4SDQ -389.350708 Eh
CCSD -389.3522361 Eh
CCSD(T) -389.4032141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0150 0.0908 -0.2385 0.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1363 -64.9807 -62.4371 -0.4632 0.2951 -0.9869

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Energies

Energy Value Units
SCF Done: -387.960479091 Eh

alpha-alpha T2 = 0.5910643246e-01 E2 = -0.1655863626e+00
alpha-beta T2 = 0.3405267198e+00 E2 = -0.9877415426e+00
beta-beta T2 = 0.5910643246e-01 E2 = -0.1655863626e+00
ANorm 0.1207782921e+01
E2 -0.1318914268e+01
EUMP2 -0.38927939335836e+03
Energy Value Units
HF -387.9604791 Eh
MP2 -389.2793934 Eh
MP3 -389.3519913 Eh
MP4D -389.3853024 Eh
MP4DQ -389.35774 Eh
MP4SDQ -389.3697727 Eh
MP4SDTQ -389.4233261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0571 0.1310 -0.2736 0.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0637 -65.9821 -63.2316 -0.4807 0.2397 -1.0420

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Energies

Energy Value Units
SCF Done: -388.000512982 Eh

alpha-alpha T2 = 0.6592687259e-01 E2 = -0.1902795252e+00
alpha-beta T2 = 0.3877956218e+00 E2 = -0.1220405081e+01
beta-beta T2 = 0.6592687259e-01 E2 = -0.1902795252e+00
ANorm 0.1232740592e+01
E2 -0.1600964132e+01
EUMP2 -0.38960147711355e+03
Energy Value Units
HF -388.000513 Eh
MP2 -389.6014771 Eh
MP3 -389.6839514 Eh
MP4D -389.7208871 Eh
MP4DQ -389.6798132 Eh
MP4SDQ -389.6905825 Eh
MP4SDTQ -389.7626707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 0.0690 -0.2403 0.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7421 -64.5426 -62.0724 -0.4363 0.2843 -0.9220

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Energies

Energy Value Units
SCF Done: -388.076573094 Eh

alpha-alpha T2 = 0.7019245636e-01 E2 = -0.2203482786e+00
alpha-beta T2 = 0.4136531289e+00 E2 = -0.1678789151e+01
beta-beta T2 = 0.7019245636e-01 E2 = -0.2203482786e+00
ANorm 0.1246610621e+01
E2 -0.2119485709e+01
EUMP2 -0.39019605880298e+03
Energy Value Units
HF -388.0765731 Eh
MP2 -390.1960588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0487 0.1079 -0.2933 0.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4923 -65.4849 -62.7471 -0.4283 0.1585 -1.0170

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Energies

Energy Value Units
SCF Done: -388.106515675 Eh

Energy Value Units
HF -388.1065157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0453 0.1062 -0.2938 0.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4810 -65.4591 -62.7455 -0.4229 0.1857 -1.0018

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Energies

Energy Value Units
SCF Done: -388.112509127 Eh

Energy Value Units
HF -388.1125091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0459 0.1066 -0.2940 0.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4828 -65.4396 -62.7316 -0.4170 0.1789 -1.0034

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