GENERAL INFO

Title: 000023349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 1
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: -306.869140760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 2.2616 -0.0001 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4103 -37.3121 -42.3550 0.0026 0.0047 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -306.869140760 Eh
Zero-point correction 0.095059 Eh
Thermal correction to Energy 0.103272 Eh
Thermal correction to Enthalpy 0.104217 Eh
Thermal correction to Gibbs Free Energy 0.062153 Eh
Sum of electronic and zero-point Energies -306.774082 Eh
Sum of electronic and thermal Energies -306.765868 Eh
Sum of electronic and thermal Enthalpies -306.764924 Eh
Sum of electronic and thermal Free Energies -306.806988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.2616 0.0001 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4103 -37.5461 -42.3550 -0.0029 -0.0047 0.0001

Report data Creative Commons License
This HTML file Creative Commons License