GENERAL INFO

Title: 000231577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139942
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: -462.597565892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0945 0.0589 0.2364 0.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8916 -64.6004 -71.5894 -0.6249 3.0845 0.9142

JOB |

Energies

Energy Value Units
SCF Done: -462.597565916 Eh
Zero-point correction 0.263255 Eh
Thermal correction to Energy 0.273565 Eh
Thermal correction to Enthalpy 0.274509 Eh
Thermal correction to Gibbs Free Energy 0.228518 Eh
Sum of electronic and zero-point Energies -462.334311 Eh
Sum of electronic and thermal Energies -462.324001 Eh
Sum of electronic and thermal Enthalpies -462.323057 Eh
Sum of electronic and thermal Free Energies -462.369048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0915 -0.0625 -0.2365 0.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8741 -64.5617 -71.6512 0.5281 -3.0824 0.8074

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