GENERAL INFO

Title: 000080266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.813868108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8009 0.3881 0.1283 0.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3840 -50.9990 -64.2098 -4.5086 -1.3540 0.7608

JOB |

Energies

Energy Value Units
SCF Done: -424.813886320 Eh
Zero-point correction 0.184960 Eh
Thermal correction to Energy 0.195233 Eh
Thermal correction to Enthalpy 0.196177 Eh
Thermal correction to Gibbs Free Energy 0.149690 Eh
Sum of electronic and zero-point Energies -424.628927 Eh
Sum of electronic and thermal Energies -424.618653 Eh
Sum of electronic and thermal Enthalpies -424.617709 Eh
Sum of electronic and thermal Free Energies -424.664197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7709 -0.4471 0.1215 0.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8359 -50.3436 -64.2334 -4.1014 1.2349 -0.5377

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