GENERAL INFO

Title: 000144018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -464.988707093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.6674 -0.0001 0.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6184 -72.5533 -72.3345 -0.0001 5.2921 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -464.988702689 Eh
Zero-point correction 0.301253 Eh
Thermal correction to Energy 0.316564 Eh
Thermal correction to Enthalpy 0.317508 Eh
Thermal correction to Gibbs Free Energy 0.257356 Eh
Sum of electronic and zero-point Energies -464.687450 Eh
Sum of electronic and thermal Energies -464.672139 Eh
Sum of electronic and thermal Enthalpies -464.671195 Eh
Sum of electronic and thermal Free Energies -464.731347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.6675 -0.0002 0.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8355 -72.6127 -72.1181 0.0004 -5.3432 0.0000

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