GENERAL INFO

Title: 000272652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H14Cl2O6
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: -2406.66505542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7540 4.0626 12.1203 12.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6683 -224.9390 -227.2814 1.8988 -19.2333 18.6317

JOB |

Energies

Energy Value Units
SCF Done: -2406.66502658 Eh
Zero-point correction 0.334967 Eh
Thermal correction to Energy 0.364391 Eh
Thermal correction to Enthalpy 0.365335 Eh
Thermal correction to Gibbs Free Energy 0.271328 Eh
Sum of electronic and zero-point Energies -2406.330060 Eh
Sum of electronic and thermal Energies -2406.300636 Eh
Sum of electronic and thermal Enthalpies -2406.299692 Eh
Sum of electronic and thermal Free Energies -2406.393698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9540 1.3157 -12.4901 12.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1187 -214.8190 -223.5381 -21.1906 -28.6398 -10.7597

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