GENERAL INFO

Title: 000043404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29294
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: -845.582796490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 -0.9379 0.1152 2.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3016 -118.0508 -126.1524 3.8943 -4.4999 -0.7472

JOB |

Energies

Energy Value Units
SCF Done: -845.582802935 Eh
Zero-point correction 0.365173 Eh
Thermal correction to Energy 0.382884 Eh
Thermal correction to Enthalpy 0.383829 Eh
Thermal correction to Gibbs Free Energy 0.319253 Eh
Sum of electronic and zero-point Energies -845.217630 Eh
Sum of electronic and thermal Energies -845.199919 Eh
Sum of electronic and thermal Enthalpies -845.198974 Eh
Sum of electronic and thermal Free Energies -845.263550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0639 -0.7109 0.2034 2.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4305 -118.9533 -125.9009 3.5846 -4.9346 -0.8691

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