GENERAL INFO

Title: 000066075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.248831794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.5168 0.0005 0.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2240 -61.3691 -64.9876 -0.0001 -2.1745 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -423.248847728 Eh
Zero-point correction 0.226207 Eh
Thermal correction to Energy 0.239310 Eh
Thermal correction to Enthalpy 0.240254 Eh
Thermal correction to Gibbs Free Energy 0.185786 Eh
Sum of electronic and zero-point Energies -423.022640 Eh
Sum of electronic and thermal Energies -423.009538 Eh
Sum of electronic and thermal Enthalpies -423.008594 Eh
Sum of electronic and thermal Free Energies -423.063062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.5167 -0.0005 0.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1275 -61.2874 -65.0836 -0.0001 -1.8179 0.0006

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