GENERAL INFO

Title: 000139825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.526634189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2314 -4.6821 0.0456 4.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7018 -80.1016 -90.6381 -1.1261 0.3896 -0.2896

JOB |

Energies

Energy Value Units
SCF Done: -575.526618950 Eh
Zero-point correction 0.251438 Eh
Thermal correction to Energy 0.266562 Eh
Thermal correction to Enthalpy 0.267506 Eh
Thermal correction to Gibbs Free Energy 0.208585 Eh
Sum of electronic and zero-point Energies -575.275181 Eh
Sum of electronic and thermal Energies -575.260057 Eh
Sum of electronic and thermal Enthalpies -575.259113 Eh
Sum of electronic and thermal Free Energies -575.318034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -4.6868 0.1112 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6428 -81.1510 -90.6523 0.0064 0.0214 -0.0011

Report data Creative Commons License
This HTML file Creative Commons License