GENERAL INFO

Title: 000137268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71130
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: -323.969804741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 2.1842 0.0000 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2607 -45.0398 -49.3468 1.6905 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -323.969799439 Eh
Zero-point correction 0.095335 Eh
Thermal correction to Energy 0.101799 Eh
Thermal correction to Enthalpy 0.102744 Eh
Thermal correction to Gibbs Free Energy 0.064808 Eh
Sum of electronic and zero-point Energies -323.874465 Eh
Sum of electronic and thermal Energies -323.868000 Eh
Sum of electronic and thermal Enthalpies -323.867056 Eh
Sum of electronic and thermal Free Energies -323.904992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5861 2.2062 0.0000 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3917 -45.1259 -49.3468 -1.6646 0.0002 0.0002

Report data Creative Commons License
This HTML file Creative Commons License