GENERAL INFO

Title: 000144327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -582.697386080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4433 -1.4012 0.5054 1.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1444 -90.1924 -92.5745 -1.2882 0.2534 -0.7592

JOB |

Energies

Energy Value Units
SCF Done: -582.697352376 Eh
Zero-point correction 0.381270 Eh
Thermal correction to Energy 0.399617 Eh
Thermal correction to Enthalpy 0.400561 Eh
Thermal correction to Gibbs Free Energy 0.337457 Eh
Sum of electronic and zero-point Energies -582.316082 Eh
Sum of electronic and thermal Energies -582.297735 Eh
Sum of electronic and thermal Enthalpies -582.296791 Eh
Sum of electronic and thermal Free Energies -582.359895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4472 1.4526 -0.3220 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1761 -90.0255 -92.7692 1.3373 -0.1135 -0.3386

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