GENERAL INFO

Title: 000105097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -533.966554731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5311 0.9957 -1.6623 2.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0897 -74.1550 -77.3197 2.8655 -5.9713 -5.7665

JOB |

Energies

Energy Value Units
SCF Done: -533.966566253 Eh
Zero-point correction 0.183022 Eh
Thermal correction to Energy 0.193484 Eh
Thermal correction to Enthalpy 0.194428 Eh
Thermal correction to Gibbs Free Energy 0.146666 Eh
Sum of electronic and zero-point Energies -533.783545 Eh
Sum of electronic and thermal Energies -533.773082 Eh
Sum of electronic and thermal Enthalpies -533.772138 Eh
Sum of electronic and thermal Free Energies -533.819900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5246 1.8487 0.5969 2.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3286 -69.5542 -81.8604 -6.1147 -1.9751 -0.7691

Report data Creative Commons License
This HTML file Creative Commons License