GENERAL INFO

Title: 000081393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -425.148526874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3405 -45.4430 -46.0762 0.0001 0.2102 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -425.148526709 Eh
Zero-point correction 0.282063 Eh
Thermal correction to Energy 0.293412 Eh
Thermal correction to Enthalpy 0.294356 Eh
Thermal correction to Gibbs Free Energy 0.246895 Eh
Sum of electronic and zero-point Energies -424.866464 Eh
Sum of electronic and thermal Energies -424.855115 Eh
Sum of electronic and thermal Enthalpies -424.854171 Eh
Sum of electronic and thermal Free Energies -424.901631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.3400 -46.0768 -45.4431 0.1619 0.0000 -0.0001

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