GENERAL INFO

Title: 000027319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1325.97180529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7196 1.5621 -0.8224 2.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1578 -135.6017 -128.5304 9.9254 -9.8410 -1.3432

JOB |

Energies

Energy Value Units
SCF Done: -1325.97181675 Eh
Zero-point correction 0.362518 Eh
Thermal correction to Energy 0.382687 Eh
Thermal correction to Enthalpy 0.383631 Eh
Thermal correction to Gibbs Free Energy 0.312492 Eh
Sum of electronic and zero-point Energies -1325.609299 Eh
Sum of electronic and thermal Energies -1325.589129 Eh
Sum of electronic and thermal Enthalpies -1325.588185 Eh
Sum of electronic and thermal Free Energies -1325.659325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8459 1.5089 0.6271 2.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8700 -133.4517 -127.7952 -9.5314 -8.2532 3.0739

Report data Creative Commons License
This HTML file Creative Commons License