GENERAL INFO

Title: 000263821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H8N4
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: -870.314955277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7843 0.6802 2.6300 6.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1319 -121.0852 -135.3974 0.8815 -3.7504 2.4394

JOB |

Energies

Energy Value Units
SCF Done: -870.314954602 Eh
Zero-point correction 0.197576 Eh
Thermal correction to Energy 0.215358 Eh
Thermal correction to Enthalpy 0.216302 Eh
Thermal correction to Gibbs Free Energy 0.150820 Eh
Sum of electronic and zero-point Energies -870.117378 Eh
Sum of electronic and thermal Energies -870.099597 Eh
Sum of electronic and thermal Enthalpies -870.098653 Eh
Sum of electronic and thermal Free Energies -870.164134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7853 -0.7044 -2.6217 6.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7459 -120.9552 -135.5351 -0.7632 3.6258 2.0600

Report data Creative Commons License
This HTML file Creative Commons License