GENERAL INFO

Title: 000046817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 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: -1783.19398429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1417 -3.0765 0.1823 3.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4899 -139.5745 -143.4800 -5.8156 -1.0562 -0.1330

JOB |

Energies

Energy Value Units
SCF Done: -1783.19392392 Eh
Zero-point correction 0.323837 Eh
Thermal correction to Energy 0.344640 Eh
Thermal correction to Enthalpy 0.345584 Eh
Thermal correction to Gibbs Free Energy 0.271568 Eh
Sum of electronic and zero-point Energies -1782.870087 Eh
Sum of electronic and thermal Energies -1782.849284 Eh
Sum of electronic and thermal Enthalpies -1782.848339 Eh
Sum of electronic and thermal Free Energies -1782.922356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9781 2.4884 -1.9099 3.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5091 -140.0180 -141.9392 5.3892 -2.0921 -2.2089

Report data Creative Commons License
This HTML file Creative Commons License