GENERAL INFO

Title: 000039327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 1 F 3 N 1 O 4
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: -1691.82534806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7143 -0.7692 0.6521 2.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4955 -136.4708 -142.1914 2.7133 -4.4231 -6.2468

JOB |

Energies

Energy Value Units
SCF Done: -1691.82533583 Eh
Zero-point correction 0.235024 Eh
Thermal correction to Energy 0.256566 Eh
Thermal correction to Enthalpy 0.257510 Eh
Thermal correction to Gibbs Free Energy 0.181402 Eh
Sum of electronic and zero-point Energies -1691.590312 Eh
Sum of electronic and thermal Energies -1691.568770 Eh
Sum of electronic and thermal Enthalpies -1691.567826 Eh
Sum of electronic and thermal Free Energies -1691.643934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6988 0.7441 0.7380 2.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3949 -139.2488 -139.4251 4.4804 4.0725 6.7834

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