GENERAL INFO

Title: 000039454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2
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: -612.432380770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4718 -3.3228 -0.7844 4.2150

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2194 -82.7790 -93.0521 2.2216 2.8082 -2.5601

JOB |

Energies

Energy Value Units
SCF Done: -612.432397853 Eh
Zero-point correction 0.240072 Eh
Thermal correction to Energy 0.252105 Eh
Thermal correction to Enthalpy 0.253049 Eh
Thermal correction to Gibbs Free Energy 0.201941 Eh
Sum of electronic and zero-point Energies -612.192326 Eh
Sum of electronic and thermal Energies -612.180293 Eh
Sum of electronic and thermal Enthalpies -612.179349 Eh
Sum of electronic and thermal Free Energies -612.230457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4912 -3.3388 0.6421 4.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8748 -83.2082 -92.7443 -2.8857 2.4948 2.8793

Report data Creative Commons License
This HTML file Creative Commons License