GENERAL INFO

Title: 000143734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.512635126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7219 0.0000 0.0000 1.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1162 -61.3585 -63.8891 -0.0001 0.0000 -0.7828

JOB |

Energies

Energy Value Units
SCF Done: -424.512517609 Eh
Zero-point correction 0.253609 Eh
Thermal correction to Energy 0.264941 Eh
Thermal correction to Enthalpy 0.265885 Eh
Thermal correction to Gibbs Free Energy 0.217134 Eh
Sum of electronic and zero-point Energies -424.258908 Eh
Sum of electronic and thermal Energies -424.247577 Eh
Sum of electronic and thermal Enthalpies -424.246633 Eh
Sum of electronic and thermal Free Energies -424.295384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7216 0.0000 0.0000 1.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0921 -61.2531 -63.9954 0.0000 0.0000 -0.5764

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