GENERAL INFO

Title: 000068020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -379.640040459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0925 0.0002 -0.1228 0.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5811 -37.2519 -51.8645 -0.0044 0.2938 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -379.640040528 Eh
Zero-point correction 0.123765 Eh
Thermal correction to Energy 0.131933 Eh
Thermal correction to Enthalpy 0.132877 Eh
Thermal correction to Gibbs Free Energy 0.089850 Eh
Sum of electronic and zero-point Energies -379.516276 Eh
Sum of electronic and thermal Energies -379.508107 Eh
Sum of electronic and thermal Enthalpies -379.507163 Eh
Sum of electronic and thermal Free Energies -379.550190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5872 -0.0003 0.1246 0.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5144 -37.2519 -51.8612 0.0029 -0.4095 0.0000

Report data Creative Commons License
This HTML file Creative Commons License