GENERAL INFO

Title: 000076991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48364
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: -612.920373921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1978 2.5464 0.0006 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6734 -70.8354 -85.2434 -2.2534 0.0043 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -612.920368006 Eh
Zero-point correction 0.185240 Eh
Thermal correction to Energy 0.196939 Eh
Thermal correction to Enthalpy 0.197884 Eh
Thermal correction to Gibbs Free Energy 0.147459 Eh
Sum of electronic and zero-point Energies -612.735128 Eh
Sum of electronic and thermal Energies -612.723429 Eh
Sum of electronic and thermal Enthalpies -612.722484 Eh
Sum of electronic and thermal Free Energies -612.772909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2107 -2.5148 -0.0006 6.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6671 -70.9706 -85.2433 2.0055 -0.0041 -0.0005

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