GENERAL INFO

Title: 000081890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52644
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: -268.719182080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5728 1.4735 -0.5242 1.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9683 -39.0043 -40.3424 1.6968 -1.5690 -1.2248

JOB |

Energies

Energy Value Units
SCF Done: -268.719179026 Eh
Zero-point correction 0.161400 Eh
Thermal correction to Energy 0.169787 Eh
Thermal correction to Enthalpy 0.170731 Eh
Thermal correction to Gibbs Free Energy 0.130245 Eh
Sum of electronic and zero-point Energies -268.557779 Eh
Sum of electronic and thermal Energies -268.549392 Eh
Sum of electronic and thermal Enthalpies -268.548448 Eh
Sum of electronic and thermal Free Energies -268.588934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6575 -1.5305 -0.0124 1.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6968 -38.7535 -41.0059 1.8815 0.7689 0.5129

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