GENERAL INFO

Title: 000010279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7725
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: -534.640999675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1733 1.0837 0.0003 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9246 -42.5273 -66.4412 4.9787 -0.0030 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -534.640995338 Eh
Zero-point correction 0.141684 Eh
Thermal correction to Energy 0.152148 Eh
Thermal correction to Enthalpy 0.153092 Eh
Thermal correction to Gibbs Free Energy 0.105333 Eh
Sum of electronic and zero-point Energies -534.499311 Eh
Sum of electronic and thermal Energies -534.488848 Eh
Sum of electronic and thermal Enthalpies -534.487903 Eh
Sum of electronic and thermal Free Energies -534.535662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1815 -1.0595 0.0003 3.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7491 -42.5306 -66.4411 4.7670 0.0029 0.0000

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