GENERAL INFO

Title: 000202882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121059
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: -845.542930264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3596 -0.3375 -0.7939 0.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4343 -115.6158 -128.4223 -2.0495 2.8127 -5.9555

JOB |

Energies

Energy Value Units
SCF Done: -845.542846809 Eh
Zero-point correction 0.361554 Eh
Thermal correction to Energy 0.380975 Eh
Thermal correction to Enthalpy 0.381919 Eh
Thermal correction to Gibbs Free Energy 0.310815 Eh
Sum of electronic and zero-point Energies -845.181293 Eh
Sum of electronic and thermal Energies -845.161872 Eh
Sum of electronic and thermal Enthalpies -845.160927 Eh
Sum of electronic and thermal Free Energies -845.232032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3401 -0.2430 0.8358 0.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7962 -114.5859 -130.1727 1.7900 2.7197 3.3297

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