GENERAL INFO

Title: 000099553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 4 N 1 O 2
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: -2316.67681503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0682 0.1089 -0.1621 0.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8000 -104.3428 -109.9680 9.5355 -4.2760 -6.6796

JOB |

Energies

Energy Value Units
SCF Done: -2316.67680405 Eh
Zero-point correction 0.158261 Eh
Thermal correction to Energy 0.173062 Eh
Thermal correction to Enthalpy 0.174006 Eh
Thermal correction to Gibbs Free Energy 0.117345 Eh
Sum of electronic and zero-point Energies -2316.518543 Eh
Sum of electronic and thermal Energies -2316.503742 Eh
Sum of electronic and thermal Enthalpies -2316.502798 Eh
Sum of electronic and thermal Free Energies -2316.559459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0743 0.1928 0.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3173 -103.3839 -104.3644 -0.1686 0.0219 -9.9542

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