GENERAL INFO

Title: 000252496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.299337041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1688 -0.2876 -1.4105 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6561 -78.2542 -85.7546 -1.4927 -2.9484 -3.2843

JOB |

Energies

Energy Value Units
SCF Done: -615.299305523 Eh
Zero-point correction 0.229313 Eh
Thermal correction to Energy 0.242772 Eh
Thermal correction to Enthalpy 0.243716 Eh
Thermal correction to Gibbs Free Energy 0.187405 Eh
Sum of electronic and zero-point Energies -615.069993 Eh
Sum of electronic and thermal Energies -615.056533 Eh
Sum of electronic and thermal Enthalpies -615.055589 Eh
Sum of electronic and thermal Free Energies -615.111901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1800 0.6241 -1.2955 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6063 -80.4353 -83.2911 -1.9739 2.4278 4.6833

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