GENERAL INFO

Title: 000277866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2
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: -423.315793852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0880 -63.4474 -63.8469 -0.0019 -1.4411 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -423.315794002 Eh
Zero-point correction 0.226020 Eh
Thermal correction to Energy 0.239035 Eh
Thermal correction to Enthalpy 0.239979 Eh
Thermal correction to Gibbs Free Energy 0.186298 Eh
Sum of electronic and zero-point Energies -423.089774 Eh
Sum of electronic and thermal Energies -423.076759 Eh
Sum of electronic and thermal Enthalpies -423.075815 Eh
Sum of electronic and thermal Free Energies -423.129496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0005 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0711 -63.4473 -63.8640 0.0029 1.3569 -0.0007

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