GENERAL INFO

Title: 000002332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -380.531098889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7014 3.2422 0.0094 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5964 -48.4959 -58.8232 7.3194 0.0181 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -380.531095719 Eh
Zero-point correction 0.136564 Eh
Thermal correction to Energy 0.143606 Eh
Thermal correction to Enthalpy 0.144550 Eh
Thermal correction to Gibbs Free Energy 0.105390 Eh
Sum of electronic and zero-point Energies -380.394531 Eh
Sum of electronic and thermal Energies -380.387490 Eh
Sum of electronic and thermal Enthalpies -380.386546 Eh
Sum of electronic and thermal Free Energies -380.425706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7570 3.2297 0.0094 3.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4869 -48.9928 -58.8231 6.8188 0.0174 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License