GENERAL INFO

Title: 000170859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 F 3 N 1 O 6
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: -1958.67958977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9029 -0.4279 -0.7821 4.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.8018 -161.8131 -171.3800 2.8264 -5.1688 1.6670

JOB |

Energies

Energy Value Units
SCF Done: -1958.67953219 Eh
Zero-point correction 0.303395 Eh
Thermal correction to Energy 0.331870 Eh
Thermal correction to Enthalpy 0.332814 Eh
Thermal correction to Gibbs Free Energy 0.238448 Eh
Sum of electronic and zero-point Energies -1958.376138 Eh
Sum of electronic and thermal Energies -1958.347663 Eh
Sum of electronic and thermal Enthalpies -1958.346718 Eh
Sum of electronic and thermal Free Energies -1958.441084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8773 0.6319 -0.7997 4.9827

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5605 -161.9594 -171.8644 0.6438 8.0216 1.5133

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