GENERAL INFO

Title: 000280194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7Cl2NO2
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: -1319.40609358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4604 0.3812 0.0768 3.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6973 -75.1439 -66.8875 0.1920 -0.6116 0.7924

JOB |

Energies

Energy Value Units
SCF Done: -1319.40614207 Eh
Zero-point correction 0.122054 Eh
Thermal correction to Energy 0.132123 Eh
Thermal correction to Enthalpy 0.133067 Eh
Thermal correction to Gibbs Free Energy 0.084850 Eh
Sum of electronic and zero-point Energies -1319.284088 Eh
Sum of electronic and thermal Energies -1319.274019 Eh
Sum of electronic and thermal Enthalpies -1319.273075 Eh
Sum of electronic and thermal Free Energies -1319.321292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4785 -0.1592 0.0501 3.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6610 -75.2811 -66.8100 1.8075 0.0724 -0.3482

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