GENERAL INFO

Title: 000006183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -460.185286760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9859 1.4581 -0.6333 1.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4807 -66.1120 -65.7268 -4.2539 2.5861 -4.1076

JOB |

Energies

Energy Value Units
SCF Done: -460.185299427 Eh
Zero-point correction 0.214455 Eh
Thermal correction to Energy 0.226102 Eh
Thermal correction to Enthalpy 0.227046 Eh
Thermal correction to Gibbs Free Energy 0.175926 Eh
Sum of electronic and zero-point Energies -459.970844 Eh
Sum of electronic and thermal Energies -459.959198 Eh
Sum of electronic and thermal Enthalpies -459.958254 Eh
Sum of electronic and thermal Free Energies -460.009373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9621 0.4357 -1.5439 1.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9996 -66.8355 -64.8980 1.9623 -4.3175 -4.0555

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