GENERAL INFO

Title: 000036225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23917
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: -460.228777660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 0.6299 0.2847 0.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2878 -69.6718 -68.1032 -5.6922 -0.9323 -0.7217

JOB |

Energies

Energy Value Units
SCF Done: -460.228777851 Eh
Zero-point correction 0.212599 Eh
Thermal correction to Energy 0.224596 Eh
Thermal correction to Enthalpy 0.225540 Eh
Thermal correction to Gibbs Free Energy 0.173993 Eh
Sum of electronic and zero-point Energies -460.016179 Eh
Sum of electronic and thermal Energies -460.004182 Eh
Sum of electronic and thermal Enthalpies -460.003238 Eh
Sum of electronic and thermal Free Energies -460.054785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2764 0.6631 0.2112 0.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5078 -69.6233 -67.9795 -5.9239 -0.2602 -0.5624

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