GENERAL INFO

Title: 000207068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Cl 4 N 2 O 3
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: -2943.04987883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1750 4.8696 -3.1176 6.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4672 -186.5327 -195.4561 23.3181 -5.0975 -9.3511

JOB |

Energies

Energy Value Units
SCF Done: -2943.04986970 Eh
Zero-point correction 0.275649 Eh
Thermal correction to Energy 0.301933 Eh
Thermal correction to Enthalpy 0.302877 Eh
Thermal correction to Gibbs Free Energy 0.214360 Eh
Sum of electronic and zero-point Energies -2942.774221 Eh
Sum of electronic and thermal Energies -2942.747937 Eh
Sum of electronic and thermal Enthalpies -2942.746993 Eh
Sum of electronic and thermal Free Energies -2942.835510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2237 -5.6728 -0.9636 6.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7865 -177.5382 -200.1059 24.8804 -0.5764 2.5733

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