GENERAL INFO

Title: 000005055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 O 3
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: -534.656710331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2979 -0.5489 1.8427 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4204 -51.3627 -72.2846 -0.8562 4.6659 -3.2727

JOB |

Energies

Energy Value Units
SCF Done: -534.656709506 Eh
Zero-point correction 0.141843 Eh
Thermal correction to Energy 0.151591 Eh
Thermal correction to Enthalpy 0.152535 Eh
Thermal correction to Gibbs Free Energy 0.105807 Eh
Sum of electronic and zero-point Energies -534.514867 Eh
Sum of electronic and thermal Energies -534.505119 Eh
Sum of electronic and thermal Enthalpies -534.504175 Eh
Sum of electronic and thermal Free Energies -534.550903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2996 -0.5019 -1.8549 2.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6257 -51.5768 -72.0541 0.6829 4.5938 3.5900

Report data Creative Commons License
This HTML file Creative Commons License