GENERAL INFO

Title: 000084848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -764.421270279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0741 -1.0413 -2.6333 3.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8312 -111.3286 -87.9637 -1.4110 -3.6742 10.7819

JOB |

Energies

Energy Value Units
SCF Done: -764.421256597 Eh
Zero-point correction 0.213392 Eh
Thermal correction to Energy 0.228171 Eh
Thermal correction to Enthalpy 0.229116 Eh
Thermal correction to Gibbs Free Energy 0.170534 Eh
Sum of electronic and zero-point Energies -764.207864 Eh
Sum of electronic and thermal Energies -764.193085 Eh
Sum of electronic and thermal Enthalpies -764.192141 Eh
Sum of electronic and thermal Free Energies -764.250723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0542 -0.1052 2.8435 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5105 -115.4924 -83.4514 -0.1416 3.6952 -1.2733

Report data Creative Commons License
This HTML file Creative Commons License