GENERAL INFO

Title: 000144911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79709
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: -343.548894587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0953 -47.8872 -47.8173 -0.0015 3.7713 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -343.548893820 Eh
Zero-point correction 0.150053 Eh
Thermal correction to Energy 0.158164 Eh
Thermal correction to Enthalpy 0.159108 Eh
Thermal correction to Gibbs Free Energy 0.117129 Eh
Sum of electronic and zero-point Energies -343.398841 Eh
Sum of electronic and thermal Energies -343.390730 Eh
Sum of electronic and thermal Enthalpies -343.389786 Eh
Sum of electronic and thermal Free Energies -343.431765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1709 -47.8873 -47.7417 0.0000 -3.8373 0.0000

Report data Creative Commons License
This HTML file Creative Commons License