GENERAL INFO

Title: 000139831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74152
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: -462.579857041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9429 0.0003 0.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3619 -69.8360 -66.2070 -0.0001 0.0000 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -462.579857041 Eh
Zero-point correction 0.260930 Eh
Thermal correction to Energy 0.271718 Eh
Thermal correction to Enthalpy 0.272662 Eh
Thermal correction to Gibbs Free Energy 0.225520 Eh
Sum of electronic and zero-point Energies -462.318927 Eh
Sum of electronic and thermal Energies -462.308139 Eh
Sum of electronic and thermal Enthalpies -462.307195 Eh
Sum of electronic and thermal Free Energies -462.354337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9429 0.0000 0.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3619 -69.7981 -66.2070 0.0000 0.0000 -0.0001

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