GENERAL INFO

Title: 000137628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -496.584876317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4929 -2.6121 0.0051 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0123 -61.4811 -59.0842 3.8315 -0.0025 0.0079

JOB |

Energies

Energy Value Units
SCF Done: -496.584882888 Eh
Zero-point correction 0.136364 Eh
Thermal correction to Energy 0.146672 Eh
Thermal correction to Enthalpy 0.147616 Eh
Thermal correction to Gibbs Free Energy 0.099619 Eh
Sum of electronic and zero-point Energies -496.448519 Eh
Sum of electronic and thermal Energies -496.438211 Eh
Sum of electronic and thermal Enthalpies -496.437267 Eh
Sum of electronic and thermal Free Energies -496.485264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 2.6498 0.0037 3.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6454 -61.5260 -59.0843 3.0372 0.0049 -0.0026

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