GENERAL INFO

Title: 000141366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 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: -285.946245828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6652 -0.3830 -0.0002 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8397 -34.2836 -42.2206 -0.7388 0.0011 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -285.946248952 Eh
Zero-point correction 0.089744 Eh
Thermal correction to Energy 0.095583 Eh
Thermal correction to Enthalpy 0.096527 Eh
Thermal correction to Gibbs Free Energy 0.060177 Eh
Sum of electronic and zero-point Energies -285.856505 Eh
Sum of electronic and thermal Energies -285.850666 Eh
Sum of electronic and thermal Enthalpies -285.849722 Eh
Sum of electronic and thermal Free Energies -285.886072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6584 -0.4585 -0.0002 4.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5381 -34.2899 -42.2205 -0.3050 0.0013 -0.0001

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