GENERAL INFO

Title: 000091766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 11 Cl 1 F 6 N 2 O 3
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: -2199.09949680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8828 -5.9011 1.4717 8.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.8983 -201.8835 -196.7336 50.1517 -8.8269 1.0701

JOB |

Energies

Energy Value Units
SCF Done: -2199.09949639 Eh
Zero-point correction 0.281361 Eh
Thermal correction to Energy 0.309808 Eh
Thermal correction to Enthalpy 0.310752 Eh
Thermal correction to Gibbs Free Energy 0.216603 Eh
Sum of electronic and zero-point Energies -2198.818136 Eh
Sum of electronic and thermal Energies -2198.789689 Eh
Sum of electronic and thermal Enthalpies -2198.788744 Eh
Sum of electronic and thermal Free Energies -2198.882893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9612 5.7134 1.8483 8.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6094 -201.8715 -197.1054 51.8357 12.4611 -1.7204

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