GENERAL INFO

Title: 000129836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -769.465950167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4692 -1.4773 -0.6682 2.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7212 -102.5498 -119.9294 -1.5551 0.4982 -1.6120

JOB |

Energies

Energy Value Units
SCF Done: -769.465945511 Eh
Zero-point correction 0.353596 Eh
Thermal correction to Energy 0.370059 Eh
Thermal correction to Enthalpy 0.371003 Eh
Thermal correction to Gibbs Free Energy 0.311214 Eh
Sum of electronic and zero-point Energies -769.112350 Eh
Sum of electronic and thermal Energies -769.095886 Eh
Sum of electronic and thermal Enthalpies -769.094942 Eh
Sum of electronic and thermal Free Energies -769.154732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4791 -1.4658 -0.6567 2.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6834 -102.5652 -119.9523 -1.8380 0.3001 -1.5800

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