GENERAL INFO

Title: 000106975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -463.808362465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0595 -0.4121 -0.8968 2.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9483 -71.2926 -71.4856 -1.4920 -1.6482 -2.0105

JOB |

Energies

Energy Value Units
SCF Done: -463.808333184 Eh
Zero-point correction 0.281320 Eh
Thermal correction to Energy 0.294596 Eh
Thermal correction to Enthalpy 0.295540 Eh
Thermal correction to Gibbs Free Energy 0.243301 Eh
Sum of electronic and zero-point Energies -463.527014 Eh
Sum of electronic and thermal Energies -463.513738 Eh
Sum of electronic and thermal Enthalpies -463.512793 Eh
Sum of electronic and thermal Free Energies -463.565032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0220 0.4522 -0.9604 2.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7319 -71.3886 -71.4148 -1.3240 1.1674 2.0559

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