GENERAL INFO

Title: 000129326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -612.842772972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1152 2.9066 -0.4996 4.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5921 -64.9581 -85.0201 11.1488 -1.7239 -2.6293

JOB |

Energies

Energy Value Units
SCF Done: -612.842800991 Eh
Zero-point correction 0.180659 Eh
Thermal correction to Energy 0.194380 Eh
Thermal correction to Enthalpy 0.195324 Eh
Thermal correction to Gibbs Free Energy 0.139057 Eh
Sum of electronic and zero-point Energies -612.662142 Eh
Sum of electronic and thermal Energies -612.648421 Eh
Sum of electronic and thermal Enthalpies -612.647477 Eh
Sum of electronic and thermal Free Energies -612.703744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1437 2.9185 -0.0011 4.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0699 -64.4382 -85.3557 -11.1410 0.0368 -0.0044

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