GENERAL INFO

Title: 000114362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108923
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: -463.784426508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5789 -0.3849 0.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7736 -65.6146 -74.6543 0.0000 0.0002 1.7619

JOB |

Energies

Energy Value Units
SCF Done: -463.784397654 Eh
Zero-point correction 0.280457 Eh
Thermal correction to Energy 0.293149 Eh
Thermal correction to Enthalpy 0.294094 Eh
Thermal correction to Gibbs Free Energy 0.244119 Eh
Sum of electronic and zero-point Energies -463.503940 Eh
Sum of electronic and thermal Energies -463.491248 Eh
Sum of electronic and thermal Enthalpies -463.490304 Eh
Sum of electronic and thermal Free Energies -463.540278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5603 -0.4121 0.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7741 -65.7719 -74.4599 0.0000 0.0000 -2.2024

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