GENERAL INFO

Title: 000008330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 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: -2273.69018727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5672 -0.0132 0.0188 3.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3450 -100.0270 -104.2160 -0.0212 0.0078 -0.4802

JOB |

Energies

Energy Value Units
SCF Done: -2273.69019200 Eh
Zero-point correction 0.060687 Eh
Thermal correction to Energy 0.073176 Eh
Thermal correction to Enthalpy 0.074120 Eh
Thermal correction to Gibbs Free Energy 0.019325 Eh
Sum of electronic and zero-point Energies -2273.629505 Eh
Sum of electronic and thermal Energies -2273.617016 Eh
Sum of electronic and thermal Enthalpies -2273.616072 Eh
Sum of electronic and thermal Free Energies -2273.670867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.5674 -0.0001 3.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9723 -105.6424 -104.2703 -0.0009 0.0356 -0.0009

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