GENERAL INFO

Title: 000227073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H4Cl4O3
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: -2410.19136889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.7433 -4.3615 5.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0425 -125.0839 -111.4039 0.0024 0.0017 5.6182

JOB |

Energies

Energy Value Units
SCF Done: -2410.19128083 Eh
Zero-point correction 0.112344 Eh
Thermal correction to Energy 0.126613 Eh
Thermal correction to Enthalpy 0.127557 Eh
Thermal correction to Gibbs Free Energy 0.069866 Eh
Sum of electronic and zero-point Energies -2410.078937 Eh
Sum of electronic and thermal Energies -2410.064668 Eh
Sum of electronic and thermal Enthalpies -2410.063724 Eh
Sum of electronic and thermal Free Energies -2410.121415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.0849 -4.7123 5.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0439 -124.5491 -112.5406 0.0004 0.0000 -8.6977

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