GENERAL INFO

Title: 000033348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21898
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: -420.939928675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3797 0.8506 1.2447 1.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7518 -56.2189 -62.3816 2.1927 4.8000 -1.4946

JOB |

Energies

Energy Value Units
SCF Done: -420.939897242 Eh
Zero-point correction 0.185904 Eh
Thermal correction to Energy 0.195677 Eh
Thermal correction to Enthalpy 0.196621 Eh
Thermal correction to Gibbs Free Energy 0.150413 Eh
Sum of electronic and zero-point Energies -420.753993 Eh
Sum of electronic and thermal Energies -420.744221 Eh
Sum of electronic and thermal Enthalpies -420.743276 Eh
Sum of electronic and thermal Free Energies -420.789484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3509 0.3484 -1.4739 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9912 -56.0440 -62.5101 -0.3736 5.3040 -0.9949

Report data Creative Commons License
This HTML file Creative Commons License