GENERAL INFO

Title: 000144500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -420.900314289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2777 -0.4883 3.8177 4.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9685 -59.3780 -65.3007 0.1166 -0.9771 0.8179

JOB |

Energies

Energy Value Units
SCF Done: -420.900280806 Eh
Zero-point correction 0.186354 Eh
Thermal correction to Energy 0.195285 Eh
Thermal correction to Enthalpy 0.196229 Eh
Thermal correction to Gibbs Free Energy 0.152539 Eh
Sum of electronic and zero-point Energies -420.713927 Eh
Sum of electronic and thermal Energies -420.704996 Eh
Sum of electronic and thermal Enthalpies -420.704052 Eh
Sum of electronic and thermal Free Energies -420.747742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3492 0.0589 -3.8242 4.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9846 -59.2684 -65.8033 0.0071 -0.6939 0.0792

Report data Creative Commons License
This HTML file Creative Commons License