GENERAL INFO

Title: 000010310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7700
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: -611.686901561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0552 -65.0832 -83.6044 -0.0002 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -611.686901566 Eh
Zero-point correction 0.162253 Eh
Thermal correction to Energy 0.173327 Eh
Thermal correction to Enthalpy 0.174272 Eh
Thermal correction to Gibbs Free Energy 0.124337 Eh
Sum of electronic and zero-point Energies -611.524648 Eh
Sum of electronic and thermal Energies -611.513574 Eh
Sum of electronic and thermal Enthalpies -611.512630 Eh
Sum of electronic and thermal Free Energies -611.562564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0019 0.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0553 -65.0832 -83.6044 0.0000 0.0000 -0.0001

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