GENERAL INFO

Title: 000296653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -614.118072560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4160 -3.5730 -0.1382 4.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6157 -84.1197 -84.3693 -16.2346 -0.0478 2.5085

JOB |

Energies

Energy Value Units
SCF Done: -614.118079901 Eh
Zero-point correction 0.207784 Eh
Thermal correction to Energy 0.219962 Eh
Thermal correction to Enthalpy 0.220907 Eh
Thermal correction to Gibbs Free Energy 0.168853 Eh
Sum of electronic and zero-point Energies -613.910296 Eh
Sum of electronic and thermal Energies -613.898118 Eh
Sum of electronic and thermal Enthalpies -613.897173 Eh
Sum of electronic and thermal Free Energies -613.949226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3462 3.6219 -0.0134 4.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4441 -84.9170 -84.5235 -15.7419 -0.3538 -2.6793

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