GENERAL INFO

Title: 000056229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36613
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: -464.989619823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9438 0.9525 1.5238 2.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9391 -70.3870 -71.4028 7.1963 3.2407 -2.0416

JOB |

Energies

Energy Value Units
SCF Done: -464.989611544 Eh
Zero-point correction 0.302150 Eh
Thermal correction to Energy 0.317600 Eh
Thermal correction to Enthalpy 0.318544 Eh
Thermal correction to Gibbs Free Energy 0.257959 Eh
Sum of electronic and zero-point Energies -464.687462 Eh
Sum of electronic and thermal Energies -464.672012 Eh
Sum of electronic and thermal Enthalpies -464.671068 Eh
Sum of electronic and thermal Free Energies -464.731653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9358 0.9481 -1.5316 2.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9426 -70.3912 -71.4880 -7.1680 3.3524 2.1350

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