GENERAL INFO

Title: 000074513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -762.024810269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5944 -1.5727 -1.1009 2.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5140 -98.2090 -97.4003 -8.9809 6.0888 0.8741

JOB |

Energies

Energy Value Units
SCF Done: -762.024810062 Eh
Zero-point correction 0.169572 Eh
Thermal correction to Energy 0.183228 Eh
Thermal correction to Enthalpy 0.184172 Eh
Thermal correction to Gibbs Free Energy 0.128345 Eh
Sum of electronic and zero-point Energies -761.855238 Eh
Sum of electronic and thermal Energies -761.841582 Eh
Sum of electronic and thermal Enthalpies -761.840638 Eh
Sum of electronic and thermal Free Energies -761.896465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5039 -1.4918 -1.2486 2.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0459 -96.6833 -96.9817 -12.0067 5.3678 0.4098

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