GENERAL INFO

Title: 000070285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -419.748711210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6638 1.8988 -0.0045 2.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8632 -51.5556 -64.8987 2.8309 -0.0101 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -419.748710124 Eh
Zero-point correction 0.162830 Eh
Thermal correction to Energy 0.172298 Eh
Thermal correction to Enthalpy 0.173242 Eh
Thermal correction to Gibbs Free Energy 0.128010 Eh
Sum of electronic and zero-point Energies -419.585880 Eh
Sum of electronic and thermal Energies -419.576412 Eh
Sum of electronic and thermal Enthalpies -419.575468 Eh
Sum of electronic and thermal Free Energies -419.620701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6596 -1.9025 -0.0026 2.5246

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3319 -51.6093 -64.8987 2.5466 0.0088 0.0013

Report data Creative Commons License
This HTML file Creative Commons License