GENERAL INFO

Title: 000276381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2
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: -462.508345882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0042 -0.5927 -0.0024 0.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3815 -69.5992 -66.8865 -0.0625 5.7954 -0.0220

JOB |

Energies

Energy Value Units
SCF Done: -462.508323409 Eh
Zero-point correction 0.258023 Eh
Thermal correction to Energy 0.270588 Eh
Thermal correction to Enthalpy 0.271532 Eh
Thermal correction to Gibbs Free Energy 0.217821 Eh
Sum of electronic and zero-point Energies -462.250300 Eh
Sum of electronic and thermal Energies -462.237735 Eh
Sum of electronic and thermal Enthalpies -462.236791 Eh
Sum of electronic and thermal Free Energies -462.290502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.5925 0.0019 0.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7469 -69.6322 -66.5209 -0.0056 -5.9560 -0.0044

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