GENERAL INFO

Title: 000296203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2
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: -687.359836338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4940 -2.1786 -0.0371 3.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5007 -92.0300 -106.7453 9.6198 -0.0549 -2.4498

JOB |

Energies

Energy Value Units
SCF Done: -687.359827404 Eh
Zero-point correction 0.227843 Eh
Thermal correction to Energy 0.240161 Eh
Thermal correction to Enthalpy 0.241105 Eh
Thermal correction to Gibbs Free Energy 0.188345 Eh
Sum of electronic and zero-point Energies -687.131985 Eh
Sum of electronic and thermal Energies -687.119666 Eh
Sum of electronic and thermal Enthalpies -687.118722 Eh
Sum of electronic and thermal Free Energies -687.171483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4832 2.1874 0.1274 3.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5255 -92.0210 -106.9257 -9.7012 -0.3686 -1.8600

Report data Creative Commons License
This HTML file Creative Commons License