GENERAL INFO

Title: 000069117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -608.623101442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5644 5.2148 0.1635 5.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4834 -72.2544 -69.8818 -4.0175 -0.3165 -0.1593

JOB |

Energies

Energy Value Units
SCF Done: -608.623102550 Eh
Zero-point correction 0.125019 Eh
Thermal correction to Energy 0.134998 Eh
Thermal correction to Enthalpy 0.135942 Eh
Thermal correction to Gibbs Free Energy 0.088725 Eh
Sum of electronic and zero-point Energies -608.498084 Eh
Sum of electronic and thermal Energies -608.488105 Eh
Sum of electronic and thermal Enthalpies -608.487161 Eh
Sum of electronic and thermal Free Energies -608.534378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4749 5.2263 0.0006 5.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5843 -71.5161 -69.8783 4.4706 0.0143 0.0337

Report data Creative Commons License
This HTML file Creative Commons License