GENERAL INFO

Title: 000299270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2NO
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: -1705.63236439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1321 -2.7093 -0.7292 3.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4099 -137.0107 -136.3755 -1.2674 0.8253 -2.3522

JOB |

Energies

Energy Value Units
SCF Done: -1705.63239994 Eh
Zero-point correction 0.270512 Eh
Thermal correction to Energy 0.290957 Eh
Thermal correction to Enthalpy 0.291901 Eh
Thermal correction to Gibbs Free Energy 0.218100 Eh
Sum of electronic and zero-point Energies -1705.361888 Eh
Sum of electronic and thermal Energies -1705.341443 Eh
Sum of electronic and thermal Enthalpies -1705.340499 Eh
Sum of electronic and thermal Free Energies -1705.414300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9479 2.7071 0.9651 3.0262

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6115 -135.7840 -137.0753 -0.5866 0.0300 -2.1743

Report data Creative Commons License
This HTML file Creative Commons License