GENERAL INFO

Title: 000077175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 1
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: -1317.93447083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 0.1925 0.0000 0.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9426 -72.9796 -77.5724 5.2022 -0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1317.93447250 Eh
Zero-point correction 0.083347 Eh
Thermal correction to Energy 0.091928 Eh
Thermal correction to Enthalpy 0.092872 Eh
Thermal correction to Gibbs Free Energy 0.048604 Eh
Sum of electronic and zero-point Energies -1317.851125 Eh
Sum of electronic and thermal Energies -1317.842545 Eh
Sum of electronic and thermal Enthalpies -1317.841601 Eh
Sum of electronic and thermal Free Energies -1317.885869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7903 0.2041 0.0000 0.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0660 -72.7642 -77.5724 -5.2284 -0.0001 0.0002

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