GENERAL INFO

Title: 000281436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12Cl4O4
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: -2870.68525440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0074 -5.7176 0.0036 5.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4122 -172.5652 -176.4632 -0.0068 -11.5574 -0.0806

JOB |

Energies

Energy Value Units
SCF Done: -2870.68523970 Eh
Zero-point correction 0.259938 Eh
Thermal correction to Energy 0.284864 Eh
Thermal correction to Enthalpy 0.285808 Eh
Thermal correction to Gibbs Free Energy 0.198098 Eh
Sum of electronic and zero-point Energies -2870.425301 Eh
Sum of electronic and thermal Energies -2870.400376 Eh
Sum of electronic and thermal Enthalpies -2870.399432 Eh
Sum of electronic and thermal Free Energies -2870.487141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 5.7177 -0.0151 5.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1956 -168.8206 -176.6797 0.0603 11.5738 0.0108

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