GENERAL INFO

Title: 000224537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130932
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: -1307.31590635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7687 -0.5646 3.0574 4.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9891 -135.3469 -138.6842 -2.9838 -6.7818 -1.8079

JOB |

Energies

Energy Value Units
SCF Done: -1307.31594340 Eh
Zero-point correction 0.395162 Eh
Thermal correction to Energy 0.418406 Eh
Thermal correction to Enthalpy 0.419350 Eh
Thermal correction to Gibbs Free Energy 0.339996 Eh
Sum of electronic and zero-point Energies -1306.920781 Eh
Sum of electronic and thermal Energies -1306.897538 Eh
Sum of electronic and thermal Enthalpies -1306.896593 Eh
Sum of electronic and thermal Free Energies -1306.975947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0154 2.3113 -1.7024 4.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7030 -134.5218 -137.5204 -2.2398 7.8664 0.5678

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