GENERAL INFO

Title: 000153586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98156
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: -702.246116921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9727 0.5742 -0.0001 1.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5447 -84.8811 -103.4081 5.7290 -0.0020 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -702.246126010 Eh
Zero-point correction 0.196732 Eh
Thermal correction to Energy 0.208330 Eh
Thermal correction to Enthalpy 0.209274 Eh
Thermal correction to Gibbs Free Energy 0.159383 Eh
Sum of electronic and zero-point Energies -702.049394 Eh
Sum of electronic and thermal Energies -702.037796 Eh
Sum of electronic and thermal Enthalpies -702.036852 Eh
Sum of electronic and thermal Free Energies -702.086743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9652 0.5866 -0.0001 1.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2582 -85.0400 -103.4083 5.5879 -0.0018 0.0003

Report data Creative Commons License
This HTML file Creative Commons License