GENERAL INFO

Title: 000118140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -458.523023178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9299 2.8419 -0.8015 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6431 -53.2969 -55.6413 -4.6826 2.7350 2.9949

JOB |

Energies

Energy Value Units
SCF Done: -458.523012256 Eh
Zero-point correction 0.132749 Eh
Thermal correction to Energy 0.141146 Eh
Thermal correction to Enthalpy 0.142091 Eh
Thermal correction to Gibbs Free Energy 0.098378 Eh
Sum of electronic and zero-point Energies -458.390263 Eh
Sum of electronic and thermal Energies -458.381866 Eh
Sum of electronic and thermal Enthalpies -458.380922 Eh
Sum of electronic and thermal Free Energies -458.424635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8406 2.8994 -0.6867 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2866 -54.1719 -55.3725 -4.4273 2.4273 3.1489

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