GENERAL INFO

Title: 000241402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146562
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: -2832.82643932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9002 1.8159 0.2672 3.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2307 -220.2436 -231.7431 2.1364 -13.8776 -8.3979

JOB |

Energies

Energy Value Units
SCF Done: -2832.82639334 Eh
Zero-point correction 0.403934 Eh
Thermal correction to Energy 0.439235 Eh
Thermal correction to Enthalpy 0.440179 Eh
Thermal correction to Gibbs Free Energy 0.329296 Eh
Sum of electronic and zero-point Energies -2832.422459 Eh
Sum of electronic and thermal Energies -2832.387159 Eh
Sum of electronic and thermal Enthalpies -2832.386214 Eh
Sum of electronic and thermal Free Energies -2832.497097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0615 -1.3057 -0.8384 3.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9360 -227.6355 -220.4948 4.2879 -15.3793 5.0976

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