GENERAL INFO

Title: 000283921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2
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: -495.887665770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5985 0.8970 0.1067 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3504 -62.2113 -74.3664 7.0737 1.3485 -1.5426

JOB |

Energies

Energy Value Units
SCF Done: -495.887668207 Eh
Zero-point correction 0.177014 Eh
Thermal correction to Energy 0.186972 Eh
Thermal correction to Enthalpy 0.187916 Eh
Thermal correction to Gibbs Free Energy 0.141190 Eh
Sum of electronic and zero-point Energies -495.710654 Eh
Sum of electronic and thermal Energies -495.700696 Eh
Sum of electronic and thermal Enthalpies -495.699752 Eh
Sum of electronic and thermal Free Energies -495.746478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5679 0.9799 0.1198 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7547 -62.7360 -74.3833 7.4063 1.2954 -1.6080

Report data Creative Commons License
This HTML file Creative Commons License