GENERAL INFO

Title: 000140531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72641
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: -423.323558116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0047 -3.3741 3.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3428 -61.5330 -69.0894 -0.5154 -0.0003 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -423.323510578 Eh
Zero-point correction 0.228068 Eh
Thermal correction to Energy 0.239464 Eh
Thermal correction to Enthalpy 0.240408 Eh
Thermal correction to Gibbs Free Energy 0.192450 Eh
Sum of electronic and zero-point Energies -423.095442 Eh
Sum of electronic and thermal Energies -423.084047 Eh
Sum of electronic and thermal Enthalpies -423.083102 Eh
Sum of electronic and thermal Free Energies -423.131060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 3.3741 3.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3074 -61.5683 -69.4357 0.4322 0.0000 0.0002

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