GENERAL INFO

Title: 000170318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102487
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: -1324.79993212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3392 1.9982 -0.2707 2.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6780 -131.9186 -135.8670 -2.8139 -3.5596 1.4045

JOB |

Energies

Energy Value Units
SCF Done: -1324.79993910 Eh
Zero-point correction 0.343396 Eh
Thermal correction to Energy 0.362046 Eh
Thermal correction to Enthalpy 0.362990 Eh
Thermal correction to Gibbs Free Energy 0.297193 Eh
Sum of electronic and zero-point Energies -1324.456543 Eh
Sum of electronic and thermal Energies -1324.437894 Eh
Sum of electronic and thermal Enthalpies -1324.436949 Eh
Sum of electronic and thermal Free Energies -1324.502746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5009 -1.8644 -0.3590 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0369 -132.6601 -136.1797 -3.4629 3.4516 -0.9924

Report data Creative Commons License
This HTML file Creative Commons License