GENERAL INFO

Title: 000297264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189088
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: -462.560543345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4205 -0.0001 -1.5640 1.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5687 -67.3777 -71.3849 0.0008 0.8365 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -462.560541428 Eh
Zero-point correction 0.257244 Eh
Thermal correction to Energy 0.269769 Eh
Thermal correction to Enthalpy 0.270713 Eh
Thermal correction to Gibbs Free Energy 0.219252 Eh
Sum of electronic and zero-point Energies -462.303297 Eh
Sum of electronic and thermal Energies -462.290772 Eh
Sum of electronic and thermal Enthalpies -462.289828 Eh
Sum of electronic and thermal Free Energies -462.341290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4078 0.0000 1.5674 1.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5610 -67.3777 -71.5193 0.0000 -0.7909 0.0000

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