GENERAL INFO

Title: 000082699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52114
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: -534.606436968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4157 0.8998 -1.5516 2.2850

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4350 -63.1872 -64.0026 -5.1098 2.0637 2.3849

JOB |

Energies

Energy Value Units
SCF Done: -534.606463241 Eh
Zero-point correction 0.141873 Eh
Thermal correction to Energy 0.152370 Eh
Thermal correction to Enthalpy 0.153314 Eh
Thermal correction to Gibbs Free Energy 0.103145 Eh
Sum of electronic and zero-point Energies -534.464590 Eh
Sum of electronic and thermal Energies -534.454094 Eh
Sum of electronic and thermal Enthalpies -534.453149 Eh
Sum of electronic and thermal Free Energies -534.503318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3922 -1.2071 1.3517 2.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2583 -64.2187 -62.9433 5.2741 -0.6901 2.3758

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