GENERAL INFO

Title: 000257685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25ClN2
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: -1307.31321860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5368 -3.3778 -0.0524 5.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4585 -146.3266 -132.3007 24.1911 0.5865 4.1057

JOB |

Energies

Energy Value Units
SCF Done: -1307.31321925 Eh
Zero-point correction 0.395345 Eh
Thermal correction to Energy 0.418612 Eh
Thermal correction to Enthalpy 0.419556 Eh
Thermal correction to Gibbs Free Energy 0.340610 Eh
Sum of electronic and zero-point Energies -1306.917874 Eh
Sum of electronic and thermal Energies -1306.894607 Eh
Sum of electronic and thermal Enthalpies -1306.893663 Eh
Sum of electronic and thermal Free Energies -1306.972609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8825 2.6424 -1.0835 5.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0093 -140.1344 -131.7611 23.5869 -6.4418 -0.2209

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