GENERAL INFO

Title: 000069222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42515
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: -268.711231772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4270 0.3281 -0.9627 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6765 -37.4355 -39.2745 2.4626 0.4800 0.2958

JOB |

Energies

Energy Value Units
SCF Done: -268.711236331 Eh
Zero-point correction 0.162006 Eh
Thermal correction to Energy 0.170200 Eh
Thermal correction to Enthalpy 0.171144 Eh
Thermal correction to Gibbs Free Energy 0.130302 Eh
Sum of electronic and zero-point Energies -268.549230 Eh
Sum of electronic and thermal Energies -268.541036 Eh
Sum of electronic and thermal Enthalpies -268.540092 Eh
Sum of electronic and thermal Free Energies -268.580934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4290 -0.2173 0.9907 1.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7144 -37.4009 -39.4202 -2.4741 -0.0900 0.0426

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