GENERAL INFO

Title: 000184303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 F 3 N 2 O 7
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: -2127.08846162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1568 -1.8162 -1.8749 2.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9616 -198.7655 -188.6924 37.6063 10.0272 -1.3445

JOB |

Energies

Energy Value Units
SCF Done: -2127.08842202 Eh
Zero-point correction 0.327904 Eh
Thermal correction to Energy 0.358931 Eh
Thermal correction to Enthalpy 0.359875 Eh
Thermal correction to Gibbs Free Energy 0.259456 Eh
Sum of electronic and zero-point Energies -2126.760518 Eh
Sum of electronic and thermal Energies -2126.729492 Eh
Sum of electronic and thermal Enthalpies -2126.728547 Eh
Sum of electronic and thermal Free Energies -2126.828966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2302 2.2475 1.7452 2.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1696 -168.4964 -187.8882 -21.8756 1.9727 7.1670

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