GENERAL INFO

Title: 000282182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191458
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: -462.572755415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6040 0.0882 1.3062 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0777 -66.0225 -72.1910 -0.8229 -1.6346 -0.7739

JOB |

Energies

Energy Value Units
SCF Done: -462.572678257 Eh
Zero-point correction 0.261358 Eh
Thermal correction to Energy 0.272257 Eh
Thermal correction to Enthalpy 0.273201 Eh
Thermal correction to Gibbs Free Energy 0.225787 Eh
Sum of electronic and zero-point Energies -462.311320 Eh
Sum of electronic and thermal Energies -462.300421 Eh
Sum of electronic and thermal Enthalpies -462.299477 Eh
Sum of electronic and thermal Free Energies -462.346891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5480 0.1547 1.3248 1.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9286 -66.1221 -72.2808 -0.8465 -1.2744 -1.1184

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