GENERAL INFO

Title: 000014171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -845.545543728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0605 3.6009 3.0843 5.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0864 -134.3685 -131.3311 5.0794 5.9730 -11.8798

JOB |

Energies

Energy Value Units
SCF Done: -845.545530970 Eh
Zero-point correction 0.363635 Eh
Thermal correction to Energy 0.382178 Eh
Thermal correction to Enthalpy 0.383123 Eh
Thermal correction to Gibbs Free Energy 0.315491 Eh
Sum of electronic and zero-point Energies -845.181896 Eh
Sum of electronic and thermal Energies -845.163353 Eh
Sum of electronic and thermal Enthalpies -845.162408 Eh
Sum of electronic and thermal Free Energies -845.230040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7869 -3.7473 3.0807 5.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8466 -135.4338 -131.5775 4.6310 -4.8810 12.4263

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