GENERAL INFO

Title: 000237865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2O4
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: -1988.81792122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0621 4.5101 2.7748 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6964 -150.5938 -161.4830 4.7876 -4.2380 9.0083

JOB |

Energies

Energy Value Units
SCF Done: -1988.81790347 Eh
Zero-point correction 0.263824 Eh
Thermal correction to Energy 0.286413 Eh
Thermal correction to Enthalpy 0.287357 Eh
Thermal correction to Gibbs Free Energy 0.206688 Eh
Sum of electronic and zero-point Energies -1988.554079 Eh
Sum of electronic and thermal Energies -1988.531491 Eh
Sum of electronic and thermal Enthalpies -1988.530547 Eh
Sum of electronic and thermal Free Energies -1988.611216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1927 4.7486 2.2218 5.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7698 -145.5420 -160.8142 5.4205 -3.3898 8.4004

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