GENERAL INFO

Title: 000275509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H8Cl4O5
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: -2981.49806931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2276 9.2917 -0.0128 9.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1770 -199.4338 -191.1517 21.9243 -3.1040 -4.7093

JOB |

Energies

Energy Value Units
SCF Done: -2981.49809006 Eh
Zero-point correction 0.226172 Eh
Thermal correction to Energy 0.251671 Eh
Thermal correction to Enthalpy 0.252615 Eh
Thermal correction to Gibbs Free Energy 0.168301 Eh
Sum of electronic and zero-point Energies -2981.271918 Eh
Sum of electronic and thermal Energies -2981.246420 Eh
Sum of electronic and thermal Enthalpies -2981.245475 Eh
Sum of electronic and thermal Free Energies -2981.329789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7989 -8.7701 2.5601 9.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9638 -200.1841 -189.1893 -25.4108 10.3171 -2.6855

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