GENERAL INFO

Title: 000066071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39681
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: -268.734104559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3338 0.3407 -1.7787 1.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6213 -40.1404 -38.6969 -3.3659 2.3229 -0.0386

JOB |

Energies

Energy Value Units
SCF Done: -268.734106213 Eh
Zero-point correction 0.163174 Eh
Thermal correction to Energy 0.171645 Eh
Thermal correction to Enthalpy 0.172589 Eh
Thermal correction to Gibbs Free Energy 0.130543 Eh
Sum of electronic and zero-point Energies -268.570932 Eh
Sum of electronic and thermal Energies -268.562461 Eh
Sum of electronic and thermal Enthalpies -268.561517 Eh
Sum of electronic and thermal Free Energies -268.603563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3649 -0.3459 1.7716 1.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5208 -40.1614 -38.9768 3.3568 -2.2222 0.0366

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