GENERAL INFO

Title: 000012385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12797
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: -420.937754396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2718 5.6446 0.1262 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1117 -65.7226 -58.9791 -5.4203 9.3487 0.1144

JOB |

Energies

Energy Value Units
SCF Done: -420.937767552 Eh
Zero-point correction 0.183617 Eh
Thermal correction to Energy 0.195266 Eh
Thermal correction to Enthalpy 0.196210 Eh
Thermal correction to Gibbs Free Energy 0.144236 Eh
Sum of electronic and zero-point Energies -420.754151 Eh
Sum of electronic and thermal Energies -420.742502 Eh
Sum of electronic and thermal Enthalpies -420.741557 Eh
Sum of electronic and thermal Free Energies -420.793532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2804 -5.6423 0.0501 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2558 -66.9782 -58.9874 4.7300 -9.4727 0.4041

Report data Creative Commons License
This HTML file Creative Commons License