GENERAL INFO

Title: 000294838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Cl2NO
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: -1284.69748191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0862 -0.0058 -4.0589 5.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5459 -76.1451 -74.5344 -0.0027 -2.8741 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1284.69749256 Eh
Zero-point correction 0.164746 Eh
Thermal correction to Energy 0.177090 Eh
Thermal correction to Enthalpy 0.178034 Eh
Thermal correction to Gibbs Free Energy 0.124187 Eh
Sum of electronic and zero-point Energies -1284.532747 Eh
Sum of electronic and thermal Energies -1284.520403 Eh
Sum of electronic and thermal Enthalpies -1284.519458 Eh
Sum of electronic and thermal Free Energies -1284.573306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9167 0.0018 4.2230 5.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1910 -76.1453 -75.1389 -0.0006 0.9384 -0.0018

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