GENERAL INFO

Title: 000237950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2
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: -654.089512770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4008 -86.0950 -101.7991 0.0001 -1.0831 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -654.089512605 Eh
Zero-point correction 0.308794 Eh
Thermal correction to Energy 0.325819 Eh
Thermal correction to Enthalpy 0.326763 Eh
Thermal correction to Gibbs Free Energy 0.263696 Eh
Sum of electronic and zero-point Energies -653.780719 Eh
Sum of electronic and thermal Energies -653.763694 Eh
Sum of electronic and thermal Enthalpies -653.762750 Eh
Sum of electronic and thermal Free Energies -653.825817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3996 -86.0950 -101.8003 -0.0001 1.0874 0.0000

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