GENERAL INFO

Title: cp8-nipr2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C15H28N2
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: -697.913603851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.8744 0.0002 4.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1629 -117.6177 -112.0768 0.0001 0.0120 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -697.913603851 Eh
Zero-point correction 0.408532 Eh
Thermal correction to Energy 0.430239 Eh
Thermal correction to Enthalpy 0.431183 Eh
Thermal correction to Gibbs Free Energy 0.355870 Eh
Sum of electronic and zero-point Energies -697.505072 Eh
Sum of electronic and thermal Energies -697.483365 Eh
Sum of electronic and thermal Enthalpies -697.482421 Eh
Sum of electronic and thermal Free Energies -697.557734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.8744 0.0002 4.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1629 -117.6177 -112.0768 0.0001 0.0120 -0.0004

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