GENERAL INFO

Title: 000155932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95752
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: -763.221980294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4785 4.2123 -0.1101 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7890 -94.3379 -96.1590 -2.0052 0.1735 -0.2701

JOB |

Energies

Energy Value Units
SCF Done: -763.221978513 Eh
Zero-point correction 0.192851 Eh
Thermal correction to Energy 0.206754 Eh
Thermal correction to Enthalpy 0.207699 Eh
Thermal correction to Gibbs Free Energy 0.150715 Eh
Sum of electronic and zero-point Energies -763.029127 Eh
Sum of electronic and thermal Energies -763.015224 Eh
Sum of electronic and thermal Enthalpies -763.014280 Eh
Sum of electronic and thermal Free Energies -763.071264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4565 4.2162 0.0053 4.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6605 -94.1678 -96.1724 -1.3213 -0.0238 -0.0215

Report data Creative Commons License
This HTML file Creative Commons License