GENERAL INFO

Title: 000107930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 1 O 1
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: -1324.79834197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8229 -1.4283 0.5707 4.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5583 -130.4997 -134.3302 -14.7528 6.0596 -3.6322

JOB |

Energies

Energy Value Units
SCF Done: -1324.79832931 Eh
Zero-point correction 0.343081 Eh
Thermal correction to Energy 0.361930 Eh
Thermal correction to Enthalpy 0.362874 Eh
Thermal correction to Gibbs Free Energy 0.296809 Eh
Sum of electronic and zero-point Energies -1324.455249 Eh
Sum of electronic and thermal Energies -1324.436400 Eh
Sum of electronic and thermal Enthalpies -1324.435456 Eh
Sum of electronic and thermal Free Energies -1324.501521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0292 0.7102 0.4917 4.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1617 -125.4748 -134.4833 -10.2294 -4.3822 4.5436

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