GENERAL INFO

Title: 000082337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 2
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: -614.105046559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0506 -0.0002 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4852 -68.1731 -87.1739 0.0000 -1.7274 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -614.105042154 Eh
Zero-point correction 0.208165 Eh
Thermal correction to Energy 0.220485 Eh
Thermal correction to Enthalpy 0.221429 Eh
Thermal correction to Gibbs Free Energy 0.170056 Eh
Sum of electronic and zero-point Energies -613.896877 Eh
Sum of electronic and thermal Energies -613.884557 Eh
Sum of electronic and thermal Enthalpies -613.883613 Eh
Sum of electronic and thermal Free Energies -613.934986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.0507 0.0002 3.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3363 -67.2166 -87.3232 -0.0001 -0.1099 -0.0001

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