GENERAL INFO

Title: 000077091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48276
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: -496.607941596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9887 5.0647 -0.9903 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5941 -61.9716 -56.5980 -0.9087 -1.3180 0.2856

JOB |

Energies

Energy Value Units
SCF Done: -496.607932612 Eh
Zero-point correction 0.135816 Eh
Thermal correction to Energy 0.146130 Eh
Thermal correction to Enthalpy 0.147074 Eh
Thermal correction to Gibbs Free Energy 0.099403 Eh
Sum of electronic and zero-point Energies -496.472117 Eh
Sum of electronic and thermal Energies -496.461803 Eh
Sum of electronic and thermal Enthalpies -496.460859 Eh
Sum of electronic and thermal Free Energies -496.508529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7283 5.2722 -0.5707 5.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9588 -62.7618 -56.6202 -0.0024 -1.5616 -0.4291

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