GENERAL INFO

Title: 000260916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2
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: -419.755182346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4422 -1.7529 0.0712 2.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4733 -58.7761 -62.1851 2.5214 -0.8414 0.6125

JOB |

Energies

Energy Value Units
SCF Done: -419.755192725 Eh
Zero-point correction 0.163587 Eh
Thermal correction to Energy 0.173030 Eh
Thermal correction to Enthalpy 0.173974 Eh
Thermal correction to Gibbs Free Energy 0.127951 Eh
Sum of electronic and zero-point Energies -419.591606 Eh
Sum of electronic and thermal Energies -419.582163 Eh
Sum of electronic and thermal Enthalpies -419.581218 Eh
Sum of electronic and thermal Free Energies -419.627242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4167 1.7745 -0.0344 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6593 -59.0711 -62.0974 2.6433 0.4547 -0.8648

Report data Creative Commons License
This HTML file Creative Commons License