GENERAL INFO

Title: 000042689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3
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: -781.805627395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2641 -0.0415 1.8099 8.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4896 -108.8002 -113.4326 -2.7280 5.1189 5.3696

JOB |

Energies

Energy Value Units
SCF Done: -781.805626648 Eh
Zero-point correction 0.269988 Eh
Thermal correction to Energy 0.286662 Eh
Thermal correction to Enthalpy 0.287606 Eh
Thermal correction to Gibbs Free Energy 0.224663 Eh
Sum of electronic and zero-point Energies -781.535639 Eh
Sum of electronic and thermal Energies -781.518965 Eh
Sum of electronic and thermal Enthalpies -781.518021 Eh
Sum of electronic and thermal Free Energies -781.580963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2834 0.0378 -1.7196 8.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8177 -108.6529 -113.4101 2.7883 -4.9435 5.2791

Report data Creative Commons License
This HTML file Creative Commons License