GENERAL INFO

Title: 000007505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -324.034061412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6610 -0.0010 -0.0001 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9934 -38.4851 -49.3067 -0.0043 -0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -324.034061413 Eh
Zero-point correction 0.097231 Eh
Thermal correction to Energy 0.103446 Eh
Thermal correction to Enthalpy 0.104390 Eh
Thermal correction to Gibbs Free Energy 0.066819 Eh
Sum of electronic and zero-point Energies -323.936831 Eh
Sum of electronic and thermal Energies -323.930615 Eh
Sum of electronic and thermal Enthalpies -323.929671 Eh
Sum of electronic and thermal Free Energies -323.967242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6610 -0.0002 -0.0001 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5807 -38.4851 -49.3067 -0.0014 -0.0010 0.0000

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