GENERAL INFO

Title: 000294096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12F18O6
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: -3052.84777168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9798 -4.8417 -5.2591 7.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.6536 -289.6895 -255.0497 -11.8070 -2.6701 5.2559

JOB |

Energies

Energy Value Units
SCF Done: -3052.84758862 Eh
Zero-point correction 0.320393 Eh
Thermal correction to Energy 0.364113 Eh
Thermal correction to Enthalpy 0.365057 Eh
Thermal correction to Gibbs Free Energy 0.232376 Eh
Sum of electronic and zero-point Energies -3052.527195 Eh
Sum of electronic and thermal Energies -3052.483475 Eh
Sum of electronic and thermal Enthalpies -3052.482531 Eh
Sum of electronic and thermal Free Energies -3052.615213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1463 3.5915 -5.6777 7.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8312 -285.2293 -253.2945 -7.5907 1.9845 -2.8958

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