GENERAL INFO

Title: 000012174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 O 2
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: -420.209257819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8259 2.1916 0.0053 6.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1926 -45.5513 -55.0888 -6.6812 0.0191 -0.0499

JOB |

Energies

Energy Value Units
SCF Done: -420.209257829 Eh
Zero-point correction 0.110080 Eh
Thermal correction to Energy 0.117969 Eh
Thermal correction to Enthalpy 0.118913 Eh
Thermal correction to Gibbs Free Energy 0.076940 Eh
Sum of electronic and zero-point Energies -420.099178 Eh
Sum of electronic and thermal Energies -420.091289 Eh
Sum of electronic and thermal Enthalpies -420.090344 Eh
Sum of electronic and thermal Free Energies -420.132318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8253 2.1931 0.0013 6.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6652 -45.5398 -55.0891 -6.5678 0.0092 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License