GENERAL INFO

Title: 000242947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl2NO
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: -1358.42656654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1921 -1.0429 -0.0352 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8471 -69.9077 -85.9294 -5.9402 -0.3177 -0.8800

JOB |

Energies

Energy Value Units
SCF Done: -1358.42659538 Eh
Zero-point correction 0.133164 Eh
Thermal correction to Energy 0.144675 Eh
Thermal correction to Enthalpy 0.145619 Eh
Thermal correction to Gibbs Free Energy 0.095212 Eh
Sum of electronic and zero-point Energies -1358.293431 Eh
Sum of electronic and thermal Energies -1358.281921 Eh
Sum of electronic and thermal Enthalpies -1358.280976 Eh
Sum of electronic and thermal Free Energies -1358.331383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2506 -0.9725 0.0030 1.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2207 -69.1279 -85.9485 3.8053 0.0100 0.0036

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