GENERAL INFO

Title: 000097579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62943
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: -763.220913583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3912 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7605 -84.9869 -97.8753 -24.5818 -0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -763.220914465 Eh
Zero-point correction 0.192249 Eh
Thermal correction to Energy 0.206400 Eh
Thermal correction to Enthalpy 0.207344 Eh
Thermal correction to Gibbs Free Energy 0.151692 Eh
Sum of electronic and zero-point Energies -763.028665 Eh
Sum of electronic and thermal Energies -763.014515 Eh
Sum of electronic and thermal Enthalpies -763.013570 Eh
Sum of electronic and thermal Free Energies -763.069223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3912 1.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6874 -85.0599 -97.8609 -24.5501 -0.0010 0.0001

Report data Creative Commons License
This HTML file Creative Commons License