GENERAL INFO

Title: 000070587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 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: -1435.39089292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2124 -0.6703 3.7566 4.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8346 -152.4706 -146.1810 -10.2647 -0.6126 4.9272

JOB |

Energies

Energy Value Units
SCF Done: -1435.39098367 Eh
Zero-point correction 0.375326 Eh
Thermal correction to Energy 0.397214 Eh
Thermal correction to Enthalpy 0.398159 Eh
Thermal correction to Gibbs Free Energy 0.322185 Eh
Sum of electronic and zero-point Energies -1435.015658 Eh
Sum of electronic and thermal Energies -1434.993769 Eh
Sum of electronic and thermal Enthalpies -1434.992825 Eh
Sum of electronic and thermal Free Energies -1435.068798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1203 -1.3884 3.6110 4.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2655 -152.9930 -144.8585 -9.9641 -1.0080 3.7589

Report data Creative Commons License
This HTML file Creative Commons License