GENERAL INFO

Title: 000093512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65170
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: -1958.67957842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9063 0.4439 0.7681 4.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.0037 -161.9666 -171.1994 2.3531 -4.9353 1.7839

JOB |

Energies

Energy Value Units
SCF Done: -1958.67953281 Eh
Zero-point correction 0.303411 Eh
Thermal correction to Energy 0.331873 Eh
Thermal correction to Enthalpy 0.332818 Eh
Thermal correction to Gibbs Free Energy 0.238663 Eh
Sum of electronic and zero-point Energies -1958.376122 Eh
Sum of electronic and thermal Energies -1958.347659 Eh
Sum of electronic and thermal Enthalpies -1958.346715 Eh
Sum of electronic and thermal Free Energies -1958.440870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8812 0.6192 -0.8021 4.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5755 -162.0894 -171.7937 -0.6480 -8.0494 1.4634

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