GENERAL INFO

Title: 000054731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -702.164336737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7311 -5.6338 -0.0785 5.8943

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5005 -99.6456 -102.5575 -6.2279 -1.6523 -4.9519

JOB |

Energies

Energy Value Units
SCF Done: -702.164338047 Eh
Zero-point correction 0.192819 Eh
Thermal correction to Energy 0.205530 Eh
Thermal correction to Enthalpy 0.206474 Eh
Thermal correction to Gibbs Free Energy 0.152737 Eh
Sum of electronic and zero-point Energies -701.971519 Eh
Sum of electronic and thermal Energies -701.958808 Eh
Sum of electronic and thermal Enthalpies -701.957864 Eh
Sum of electronic and thermal Free Energies -702.011601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7172 -5.6385 -0.0282 5.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5018 -100.1582 -102.4771 -6.2760 -1.5850 -4.9262

Report data Creative Commons License
This HTML file Creative Commons License