GENERAL INFO

Title: 000042717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29710
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: -580.334718496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0856 0.4569 0.2112 1.1966

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8868 -87.8423 -86.0790 1.0593 0.0858 -0.5444

JOB |

Energies

Energy Value Units
SCF Done: -580.334681402 Eh
Zero-point correction 0.344807 Eh
Thermal correction to Energy 0.359633 Eh
Thermal correction to Enthalpy 0.360577 Eh
Thermal correction to Gibbs Free Energy 0.302753 Eh
Sum of electronic and zero-point Energies -579.989875 Eh
Sum of electronic and thermal Energies -579.975049 Eh
Sum of electronic and thermal Enthalpies -579.974104 Eh
Sum of electronic and thermal Free Energies -580.031928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0995 -0.4407 0.1673 1.1963

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8171 -87.8017 -86.0552 0.9975 0.0066 0.4665

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