GENERAL INFO

Title: 000043683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -268.691375810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.3810 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5793 -39.3650 -40.2575 -0.4763 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -268.691372499 Eh
Zero-point correction 0.160646 Eh
Thermal correction to Energy 0.168866 Eh
Thermal correction to Enthalpy 0.169810 Eh
Thermal correction to Gibbs Free Energy 0.129430 Eh
Sum of electronic and zero-point Energies -268.530726 Eh
Sum of electronic and thermal Energies -268.522507 Eh
Sum of electronic and thermal Enthalpies -268.521563 Eh
Sum of electronic and thermal Free Energies -268.561942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.3810 1.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5651 -39.3791 -40.5171 -0.4326 0.0001 -0.0001

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