GENERAL INFO

Title: 000226403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2
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: -655.316452803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6396 0.6608 -0.3355 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6449 -86.2449 -104.2799 -1.6760 -2.2090 0.5911

JOB |

Energies

Energy Value Units
SCF Done: -655.316462564 Eh
Zero-point correction 0.330444 Eh
Thermal correction to Energy 0.348530 Eh
Thermal correction to Enthalpy 0.349474 Eh
Thermal correction to Gibbs Free Energy 0.287397 Eh
Sum of electronic and zero-point Energies -654.986019 Eh
Sum of electronic and thermal Energies -654.967933 Eh
Sum of electronic and thermal Enthalpies -654.966989 Eh
Sum of electronic and thermal Free Energies -655.029066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6400 0.6717 0.3114 1.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4852 -86.3068 -104.3456 1.7043 -1.9377 -0.6252

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