GENERAL INFO

Title: 000012170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6591
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: -496.578925374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6511 -0.1085 2.2697 2.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9655 -52.9277 -62.4365 0.9324 5.5938 -2.0910

JOB |

Energies

Energy Value Units
SCF Done: -496.578937358 Eh
Zero-point correction 0.136768 Eh
Thermal correction to Energy 0.146717 Eh
Thermal correction to Enthalpy 0.147661 Eh
Thermal correction to Gibbs Free Energy 0.098551 Eh
Sum of electronic and zero-point Energies -496.442170 Eh
Sum of electronic and thermal Energies -496.432221 Eh
Sum of electronic and thermal Enthalpies -496.431277 Eh
Sum of electronic and thermal Free Energies -496.480387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 1.5034 1.6677 2.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6739 -54.5436 -60.4898 -2.8676 -4.5222 -4.1900

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