GENERAL INFO

Title: 000277700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O4
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: -762.031279627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9272 -5.5909 0.1572 6.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2538 -85.3261 -94.0900 -16.2605 -0.8589 -0.9390

JOB |

Energies

Energy Value Units
SCF Done: -762.031288129 Eh
Zero-point correction 0.170075 Eh
Thermal correction to Energy 0.183021 Eh
Thermal correction to Enthalpy 0.183965 Eh
Thermal correction to Gibbs Free Energy 0.130933 Eh
Sum of electronic and zero-point Energies -761.861213 Eh
Sum of electronic and thermal Energies -761.848267 Eh
Sum of electronic and thermal Enthalpies -761.847323 Eh
Sum of electronic and thermal Free Energies -761.900355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8741 -5.6205 -0.0033 6.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1003 -84.0886 -94.0272 16.8473 0.0014 -0.0046

Report data Creative Commons License
This HTML file Creative Commons License