GENERAL INFO

Title: 000199411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3 O 1
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: -777.412520405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9504 -2.8077 -0.0008 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9383 -99.4519 -108.5212 5.3232 0.0025 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -777.412520089 Eh
Zero-point correction 0.200893 Eh
Thermal correction to Energy 0.213219 Eh
Thermal correction to Enthalpy 0.214163 Eh
Thermal correction to Gibbs Free Energy 0.162412 Eh
Sum of electronic and zero-point Energies -777.211628 Eh
Sum of electronic and thermal Energies -777.199301 Eh
Sum of electronic and thermal Enthalpies -777.198357 Eh
Sum of electronic and thermal Free Energies -777.250109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 -2.8168 0.0008 3.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0306 -99.3161 -108.5213 -5.4190 0.0016 -0.0029

Report data Creative Commons License
This HTML file Creative Commons License