GENERAL INFO

Title: 000257868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2
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: -768.279305799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 2.6656 0.0630 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2481 -97.5930 -107.3655 0.2786 -10.2721 0.5630

JOB |

Energies

Energy Value Units
SCF Done: -768.279307536 Eh
Zero-point correction 0.329363 Eh
Thermal correction to Energy 0.347094 Eh
Thermal correction to Enthalpy 0.348038 Eh
Thermal correction to Gibbs Free Energy 0.282013 Eh
Sum of electronic and zero-point Energies -767.949944 Eh
Sum of electronic and thermal Energies -767.932214 Eh
Sum of electronic and thermal Enthalpies -767.931269 Eh
Sum of electronic and thermal Free Energies -767.997294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0831 -2.6652 -0.0768 2.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9360 -97.5590 -107.6707 -0.3186 10.0495 0.6240

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