GENERAL INFO

Title: 000270031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl4N2O4
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: -3016.97766988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9841 0.0205 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3644 -178.3468 -200.9297 0.0003 0.0001 0.1859

JOB |

Energies

Energy Value Units
SCF Done: -3016.97766987 Eh
Zero-point correction 0.256419 Eh
Thermal correction to Energy 0.282857 Eh
Thermal correction to Enthalpy 0.283801 Eh
Thermal correction to Gibbs Free Energy 0.195284 Eh
Sum of electronic and zero-point Energies -3016.721251 Eh
Sum of electronic and thermal Energies -3016.694813 Eh
Sum of electronic and thermal Enthalpies -3016.693869 Eh
Sum of electronic and thermal Free Energies -3016.782386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.9842 0.0013 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3644 -176.5365 -200.9310 0.0001 0.0001 0.0148

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