GENERAL INFO

Title: 000016865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -647.884835330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2440 0.4474 -0.1779 2.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3666 -76.7732 -75.9951 13.8982 -4.8804 0.3429

JOB |

Energies

Energy Value Units
SCF Done: -647.884823718 Eh
Zero-point correction 0.152434 Eh
Thermal correction to Energy 0.164595 Eh
Thermal correction to Enthalpy 0.165539 Eh
Thermal correction to Gibbs Free Energy 0.112449 Eh
Sum of electronic and zero-point Energies -647.732390 Eh
Sum of electronic and thermal Energies -647.720229 Eh
Sum of electronic and thermal Enthalpies -647.719285 Eh
Sum of electronic and thermal Free Energies -647.772375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2158 -0.5971 -0.0165 2.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1658 -75.2251 -75.8693 15.5251 -0.0199 -0.1223

Report data Creative Commons License
This HTML file Creative Commons License