GENERAL INFO

Title: 000186003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110746
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: -323.972602003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 2.2628 0.0000 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1744 -45.1986 -49.2907 5.7130 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -323.972603449 Eh
Zero-point correction 0.095526 Eh
Thermal correction to Energy 0.102010 Eh
Thermal correction to Enthalpy 0.102954 Eh
Thermal correction to Gibbs Free Energy 0.064966 Eh
Sum of electronic and zero-point Energies -323.877077 Eh
Sum of electronic and thermal Energies -323.870593 Eh
Sum of electronic and thermal Enthalpies -323.869649 Eh
Sum of electronic and thermal Free Energies -323.907637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7437 2.2790 0.0000 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8785 -45.5083 -49.2907 5.4826 0.0003 0.0002

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