GENERAL INFO

Title: 000131069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 4
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: -878.576665860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7782 -0.0484 0.0484 4.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4713 -113.1194 -113.5764 -10.9537 -2.2611 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -878.576680913 Eh
Zero-point correction 0.231794 Eh
Thermal correction to Energy 0.248774 Eh
Thermal correction to Enthalpy 0.249718 Eh
Thermal correction to Gibbs Free Energy 0.185092 Eh
Sum of electronic and zero-point Energies -878.344887 Eh
Sum of electronic and thermal Energies -878.327907 Eh
Sum of electronic and thermal Enthalpies -878.326963 Eh
Sum of electronic and thermal Free Energies -878.391589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7776 -0.0752 0.0207 4.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9907 -113.2799 -113.5824 10.8330 0.1505 0.2207

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