GENERAL INFO

Title: 000009688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -611.700753076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7698 0.1933 -0.4129 1.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6791 -89.9369 -78.6096 11.9608 -5.2217 0.4788

JOB |

Energies

Energy Value Units
SCF Done: -611.700757857 Eh
Zero-point correction 0.162446 Eh
Thermal correction to Energy 0.173459 Eh
Thermal correction to Enthalpy 0.174403 Eh
Thermal correction to Gibbs Free Energy 0.124838 Eh
Sum of electronic and zero-point Energies -611.538312 Eh
Sum of electronic and thermal Energies -611.527299 Eh
Sum of electronic and thermal Enthalpies -611.526355 Eh
Sum of electronic and thermal Free Energies -611.575920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7862 0.3532 0.1529 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0599 -85.9514 -82.1691 -12.9125 2.4072 5.6458

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