GENERAL INFO

Title: 12c-cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C17H18O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -732.507878804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1523 -0.3554 -1.4831 1.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6915 -104.8493 -115.3388 -2.1942 -2.6960 -12.9681

JOB |

Energies

Energy Value Units
SCF Done: -732.507878804 Eh
Zero-point correction 0.309093 Eh
Thermal correction to Energy 0.324239 Eh
Thermal correction to Enthalpy 0.325183 Eh
Thermal correction to Gibbs Free Energy 0.266119 Eh
Sum of electronic and zero-point Energies -732.198786 Eh
Sum of electronic and thermal Energies -732.183640 Eh
Sum of electronic and thermal Enthalpies -732.182696 Eh
Sum of electronic and thermal Free Energies -732.241760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1523 -0.3554 -1.4831 1.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6915 -104.8493 -115.3388 -2.1942 -2.6960 -12.9681

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