GENERAL INFO

Title: 000141714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73150
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: -844.312071123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2861 0.6810 3.5541 3.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8453 -111.5886 -141.9364 -2.3655 3.6651 -3.6930

JOB |

Energies

Energy Value Units
SCF Done: -844.312077981 Eh
Zero-point correction 0.335692 Eh
Thermal correction to Energy 0.356366 Eh
Thermal correction to Enthalpy 0.357310 Eh
Thermal correction to Gibbs Free Energy 0.283572 Eh
Sum of electronic and zero-point Energies -843.976386 Eh
Sum of electronic and thermal Energies -843.955712 Eh
Sum of electronic and thermal Enthalpies -843.954768 Eh
Sum of electronic and thermal Free Energies -844.028506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2880 0.6285 -3.5630 3.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0636 -111.4959 -142.3479 2.2390 4.0239 3.2428

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