GENERAL INFO

Title: 000023202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 1 O 2
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: -1323.81672113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5907 -0.0751 0.0054 0.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9298 -138.1788 -121.9497 -9.6585 -1.9936 -2.9272

JOB |

Energies

Energy Value Units
SCF Done: -1323.81672645 Eh
Zero-point correction 0.333433 Eh
Thermal correction to Energy 0.352065 Eh
Thermal correction to Enthalpy 0.353009 Eh
Thermal correction to Gibbs Free Energy 0.284935 Eh
Sum of electronic and zero-point Energies -1323.483294 Eh
Sum of electronic and thermal Energies -1323.464661 Eh
Sum of electronic and thermal Enthalpies -1323.463717 Eh
Sum of electronic and thermal Free Energies -1323.531791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 0.0125 -0.0431 0.5948

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7331 -136.6679 -121.4566 9.6157 -0.5722 0.5600

Report data Creative Commons License
This HTML file Creative Commons License