GENERAL INFO

Title: 000182067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -570.545893109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1192 -5.7607 0.0042 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3265 -69.2693 -62.7320 -6.6370 -0.0043 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -570.545891062 Eh
Zero-point correction 0.117630 Eh
Thermal correction to Energy 0.128044 Eh
Thermal correction to Enthalpy 0.128989 Eh
Thermal correction to Gibbs Free Energy 0.080664 Eh
Sum of electronic and zero-point Energies -570.428261 Eh
Sum of electronic and thermal Energies -570.417847 Eh
Sum of electronic and thermal Enthalpies -570.416903 Eh
Sum of electronic and thermal Free Energies -570.465227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1726 -5.7501 0.0025 5.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1486 -69.3479 -62.7320 -6.6124 -0.0066 0.0062

Report data Creative Commons License
This HTML file Creative Commons License