GENERAL INFO

Title: 000026636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -462.586413311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2010 3.8118 -1.0267 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2244 -78.1152 -69.7047 4.4496 -1.3891 6.2869

JOB |

Energies

Energy Value Units
SCF Done: -462.586429083 Eh
Zero-point correction 0.256304 Eh
Thermal correction to Energy 0.270560 Eh
Thermal correction to Enthalpy 0.271505 Eh
Thermal correction to Gibbs Free Energy 0.214924 Eh
Sum of electronic and zero-point Energies -462.330125 Eh
Sum of electronic and thermal Energies -462.315869 Eh
Sum of electronic and thermal Enthalpies -462.314925 Eh
Sum of electronic and thermal Free Energies -462.371505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0022 3.7971 1.4156 4.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0612 -78.1681 -70.8423 -4.0859 -1.4377 -7.2754

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