GENERAL INFO

Title: 000105954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -833.884775325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1330 -0.9466 0.2957 1.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4628 -93.1588 -102.9666 0.4812 1.1311 -14.6409

JOB |

Energies

Energy Value Units
SCF Done: -833.884768487 Eh
Zero-point correction 0.230744 Eh
Thermal correction to Energy 0.246498 Eh
Thermal correction to Enthalpy 0.247442 Eh
Thermal correction to Gibbs Free Energy 0.186060 Eh
Sum of electronic and zero-point Energies -833.654025 Eh
Sum of electronic and thermal Energies -833.638271 Eh
Sum of electronic and thermal Enthalpies -833.637326 Eh
Sum of electronic and thermal Free Energies -833.698708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3330 -0.9115 0.6523 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3833 -82.6967 -113.3472 1.6247 0.8946 1.5806

Report data Creative Commons License
This HTML file Creative Commons License