GENERAL INFO

Title: 000241395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21Cl3O6
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: -2832.81771748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0312 8.1663 -1.2421 8.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.1628 -256.9955 -217.2994 -4.6077 11.5121 1.2166

JOB |

Energies

Energy Value Units
SCF Done: -2832.81767801 Eh
Zero-point correction 0.404320 Eh
Thermal correction to Energy 0.438910 Eh
Thermal correction to Enthalpy 0.439854 Eh
Thermal correction to Gibbs Free Energy 0.332569 Eh
Sum of electronic and zero-point Energies -2832.413358 Eh
Sum of electronic and thermal Energies -2832.378768 Eh
Sum of electronic and thermal Enthalpies -2832.377824 Eh
Sum of electronic and thermal Free Energies -2832.485109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5448 7.6581 -3.3644 8.5060

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.5282 -253.2234 -218.1370 -4.0267 2.1317 12.9242

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