GENERAL INFO

Title: imnpri2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C9H16N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -462.090412587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0013 2.3032 2.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4309 -72.0168 -72.2329 -0.0010 0.0000 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -462.090412587 Eh
Zero-point correction 0.240756 Eh
Thermal correction to Energy 0.252743 Eh
Thermal correction to Enthalpy 0.253687 Eh
Thermal correction to Gibbs Free Energy 0.202736 Eh
Sum of electronic and zero-point Energies -461.849657 Eh
Sum of electronic and thermal Energies -461.837670 Eh
Sum of electronic and thermal Enthalpies -461.836726 Eh
Sum of electronic and thermal Free Energies -461.887676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0013 2.3032 2.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4309 -72.0168 -72.2329 -0.0010 0.0000 -0.0005

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