GENERAL INFO

Title: 000259841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159931
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: -654.062591711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3507 -122.2841 -92.6856 8.8108 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -654.062612571 Eh
Zero-point correction 0.311217 Eh
Thermal correction to Energy 0.326693 Eh
Thermal correction to Enthalpy 0.327637 Eh
Thermal correction to Gibbs Free Energy 0.269628 Eh
Sum of electronic and zero-point Energies -653.751396 Eh
Sum of electronic and thermal Energies -653.735920 Eh
Sum of electronic and thermal Enthalpies -653.734975 Eh
Sum of electronic and thermal Free Energies -653.792985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1684 -122.4659 -92.6855 8.4620 -0.0001 0.0006

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