GENERAL INFO

Title: 000143182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75810
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: -614.050178762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 0.5315 1.0897 1.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0093 -66.8717 -89.5167 -1.6118 3.4360 -1.2029

JOB |

Energies

Energy Value Units
SCF Done: -614.050145489 Eh
Zero-point correction 0.204226 Eh
Thermal correction to Energy 0.218295 Eh
Thermal correction to Enthalpy 0.219239 Eh
Thermal correction to Gibbs Free Energy 0.161535 Eh
Sum of electronic and zero-point Energies -613.845919 Eh
Sum of electronic and thermal Energies -613.831850 Eh
Sum of electronic and thermal Enthalpies -613.830906 Eh
Sum of electronic and thermal Free Energies -613.888610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4567 0.4692 -1.0903 1.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3694 -67.3714 -89.4260 1.9071 3.3770 0.6351

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