GENERAL INFO

Title: 000224808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31Cl2NO
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: -1791.33201802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3838 0.5312 -0.6586 6.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9016 -157.5530 -150.0647 -5.5057 -5.6031 -2.6053

JOB |

Energies

Energy Value Units
SCF Done: -1791.33193995 Eh
Zero-point correction 0.460631 Eh
Thermal correction to Energy 0.488417 Eh
Thermal correction to Enthalpy 0.489362 Eh
Thermal correction to Gibbs Free Energy 0.399001 Eh
Sum of electronic and zero-point Energies -1790.871309 Eh
Sum of electronic and thermal Energies -1790.843522 Eh
Sum of electronic and thermal Enthalpies -1790.842578 Eh
Sum of electronic and thermal Free Energies -1790.932939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3519 -0.5651 0.8941 6.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9827 -155.0174 -151.9101 6.3710 1.1104 -3.9703

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