GENERAL INFO

Title: 000156931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95296
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: -496.572963734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4631 1.0962 0.0003 1.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2190 -45.4447 -65.5901 9.8309 0.0036 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -496.572940515 Eh
Zero-point correction 0.135908 Eh
Thermal correction to Energy 0.145035 Eh
Thermal correction to Enthalpy 0.145979 Eh
Thermal correction to Gibbs Free Energy 0.101787 Eh
Sum of electronic and zero-point Energies -496.437032 Eh
Sum of electronic and thermal Energies -496.427906 Eh
Sum of electronic and thermal Enthalpies -496.426962 Eh
Sum of electronic and thermal Free Energies -496.471154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 -1.0706 0.0003 1.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3357 -46.4607 -65.5899 9.4742 -0.0038 -0.0040

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