GENERAL INFO

Title: 000086222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 2 F 3 N 3 O 3
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: -2187.93936435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4082 0.9032 1.1347 2.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6678 -161.7046 -164.1525 1.6447 7.0067 -8.1837

JOB |

Energies

Energy Value Units
SCF Done: -2187.93940386 Eh
Zero-point correction 0.277913 Eh
Thermal correction to Energy 0.304115 Eh
Thermal correction to Enthalpy 0.305059 Eh
Thermal correction to Gibbs Free Energy 0.217893 Eh
Sum of electronic and zero-point Energies -2187.661491 Eh
Sum of electronic and thermal Energies -2187.635289 Eh
Sum of electronic and thermal Enthalpies -2187.634345 Eh
Sum of electronic and thermal Free Energies -2187.721511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4195 0.8485 1.1527 2.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7359 -160.6151 -165.2401 1.2477 6.8436 -8.0805

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