GENERAL INFO

Title: 000088450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56474
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: -611.740903283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2450 -0.3223 0.0002 0.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6356 -69.5841 -86.1080 7.8033 -0.0008 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -611.740897476 Eh
Zero-point correction 0.164506 Eh
Thermal correction to Energy 0.174537 Eh
Thermal correction to Enthalpy 0.175482 Eh
Thermal correction to Gibbs Free Energy 0.129185 Eh
Sum of electronic and zero-point Energies -611.576392 Eh
Sum of electronic and thermal Energies -611.566360 Eh
Sum of electronic and thermal Enthalpies -611.565416 Eh
Sum of electronic and thermal Free Energies -611.611713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2418 -0.3246 0.0002 0.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4588 -69.7468 -86.1079 7.7983 -0.0008 0.0000

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