GENERAL INFO

Title: 000239305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2NO
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: -1474.96593696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5244 -2.5667 0.4830 5.2241

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4260 -101.5545 -103.7494 -11.8451 3.8090 -0.5558

JOB |

Energies

Energy Value Units
SCF Done: -1474.96593167 Eh
Zero-point correction 0.193260 Eh
Thermal correction to Energy 0.208901 Eh
Thermal correction to Enthalpy 0.209845 Eh
Thermal correction to Gibbs Free Energy 0.148480 Eh
Sum of electronic and zero-point Energies -1474.772672 Eh
Sum of electronic and thermal Energies -1474.757031 Eh
Sum of electronic and thermal Enthalpies -1474.756087 Eh
Sum of electronic and thermal Free Energies -1474.817452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3913 2.8216 0.2130 5.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9731 -100.8336 -103.9917 13.1187 1.1904 -0.5460

Report data Creative Commons License
This HTML file Creative Commons License