GENERAL INFO

Title: 000025283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -763.221389709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0455 1.0361 0.0087 1.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0473 -88.8464 -96.1498 -21.2248 0.0676 -0.1771

JOB |

Energies

Energy Value Units
SCF Done: -763.221393986 Eh
Zero-point correction 0.192895 Eh
Thermal correction to Energy 0.206798 Eh
Thermal correction to Enthalpy 0.207742 Eh
Thermal correction to Gibbs Free Energy 0.150811 Eh
Sum of electronic and zero-point Energies -763.028499 Eh
Sum of electronic and thermal Energies -763.014596 Eh
Sum of electronic and thermal Enthalpies -763.013652 Eh
Sum of electronic and thermal Free Energies -763.070583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0403 -1.0364 0.0024 1.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8239 -89.0648 -96.1489 -21.0073 0.0040 0.0245

Report data Creative Commons License
This HTML file Creative Commons License