GENERAL INFO

Title: 000056316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 O 5
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: -837.121819057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3697 4.9780 -0.2673 8.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1982 -108.5870 -97.0821 -5.3246 -1.2150 -1.3061

JOB |

Energies

Energy Value Units
SCF Done: -837.121833561 Eh
Zero-point correction 0.172293 Eh
Thermal correction to Energy 0.187314 Eh
Thermal correction to Enthalpy 0.188258 Eh
Thermal correction to Gibbs Free Energy 0.128387 Eh
Sum of electronic and zero-point Energies -836.949541 Eh
Sum of electronic and thermal Energies -836.934519 Eh
Sum of electronic and thermal Enthalpies -836.933575 Eh
Sum of electronic and thermal Free Energies -836.993446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0683 5.3458 0.1701 8.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8513 -109.7228 -97.0354 4.0845 -0.3254 1.3960

Report data Creative Commons License
This HTML file Creative Commons License