GENERAL INFO

Title: 000239142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15Cl4NO4
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: -3041.32664618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3796 1.7211 -2.4114 7.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2725 -175.7084 -221.6725 -1.2833 7.6748 5.4636

JOB |

Energies

Energy Value Units
SCF Done: -3041.32672759 Eh
Zero-point correction 0.315942 Eh
Thermal correction to Energy 0.345395 Eh
Thermal correction to Enthalpy 0.346339 Eh
Thermal correction to Gibbs Free Energy 0.254092 Eh
Sum of electronic and zero-point Energies -3041.010786 Eh
Sum of electronic and thermal Energies -3040.981332 Eh
Sum of electronic and thermal Enthalpies -3040.980388 Eh
Sum of electronic and thermal Free Energies -3041.072636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4229 -0.2785 -2.8392 7.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7893 -175.2900 -223.8300 2.1304 6.5276 -0.2078

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