GENERAL INFO

Title: 000013128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10258
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: -268.746513103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7656 1.0693 1.2290 2.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7969 -38.4798 -36.7742 -1.0701 0.3309 -1.2227

JOB |

Energies

Energy Value Units
SCF Done: -268.746476403 Eh
Zero-point correction 0.161955 Eh
Thermal correction to Energy 0.170488 Eh
Thermal correction to Enthalpy 0.171432 Eh
Thermal correction to Gibbs Free Energy 0.130605 Eh
Sum of electronic and zero-point Energies -268.584522 Eh
Sum of electronic and thermal Energies -268.575988 Eh
Sum of electronic and thermal Enthalpies -268.575044 Eh
Sum of electronic and thermal Free Energies -268.615871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 -0.0127 -1.6916 2.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7104 -36.9208 -38.5788 1.2920 -0.1409 1.2159

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