GENERAL INFO

Title: 000236224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl2NO
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: -1397.65980609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1768 1.3345 3.5911 4.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9086 -86.2152 -94.5682 0.0817 9.3664 -0.6860

JOB |

Energies

Energy Value Units
SCF Done: -1397.65977296 Eh
Zero-point correction 0.160052 Eh
Thermal correction to Energy 0.173559 Eh
Thermal correction to Enthalpy 0.174503 Eh
Thermal correction to Gibbs Free Energy 0.118624 Eh
Sum of electronic and zero-point Energies -1397.499721 Eh
Sum of electronic and thermal Energies -1397.486214 Eh
Sum of electronic and thermal Enthalpies -1397.485270 Eh
Sum of electronic and thermal Free Energies -1397.541149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2669 0.3165 3.7895 4.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7013 -87.6347 -94.4900 -3.7645 -9.0042 -3.8837

Report data Creative Commons License
This HTML file Creative Commons License