GENERAL INFO

Title: 000040389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -844.332322954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2505 0.0396 -3.7102 3.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7083 -119.4277 -134.7765 3.2030 0.7427 -4.2913

JOB |

Energies

Energy Value Units
SCF Done: -844.332273554 Eh
Zero-point correction 0.338635 Eh
Thermal correction to Energy 0.357475 Eh
Thermal correction to Enthalpy 0.358419 Eh
Thermal correction to Gibbs Free Energy 0.291519 Eh
Sum of electronic and zero-point Energies -843.993638 Eh
Sum of electronic and thermal Energies -843.974798 Eh
Sum of electronic and thermal Enthalpies -843.973854 Eh
Sum of electronic and thermal Free Energies -844.040754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2802 0.2539 -3.6993 3.7186

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5421 -120.3823 -134.2137 2.9032 -0.9432 5.1941

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