GENERAL INFO

Title: 000144309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -343.628708627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7666 -0.0069 1.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7263 -49.2261 -53.9742 -0.0005 0.0012 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -343.628708628 Eh
Zero-point correction 0.150715 Eh
Thermal correction to Energy 0.159482 Eh
Thermal correction to Enthalpy 0.160427 Eh
Thermal correction to Gibbs Free Energy 0.117748 Eh
Sum of electronic and zero-point Energies -343.477994 Eh
Sum of electronic and thermal Energies -343.469226 Eh
Sum of electronic and thermal Enthalpies -343.468282 Eh
Sum of electronic and thermal Free Energies -343.510961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7666 0.0077 1.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7263 -49.1409 -53.9742 0.0004 -0.0008 0.0023

Report data Creative Commons License
This HTML file Creative Commons License