GENERAL INFO

Title: 000177611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -580.343404335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0034 0.0000 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9079 -85.7765 -92.0835 0.0000 -5.3879 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -580.343405952 Eh
Zero-point correction 0.345443 Eh
Thermal correction to Energy 0.360075 Eh
Thermal correction to Enthalpy 0.361019 Eh
Thermal correction to Gibbs Free Energy 0.304315 Eh
Sum of electronic and zero-point Energies -579.997962 Eh
Sum of electronic and thermal Energies -579.983331 Eh
Sum of electronic and thermal Enthalpies -579.982387 Eh
Sum of electronic and thermal Free Energies -580.039091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0034 0.0000 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7894 -85.7765 -92.2020 0.0000 5.3180 0.0000

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