GENERAL INFO

Title: 000179085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 F 3 N 3 O 1
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: -1959.10500959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0948 -0.8689 -2.5010 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6318 -143.0134 -140.5645 -6.7681 -17.4127 5.5553

JOB |

Energies

Energy Value Units
SCF Done: -1959.10497183 Eh
Zero-point correction 0.212559 Eh
Thermal correction to Energy 0.234078 Eh
Thermal correction to Enthalpy 0.235022 Eh
Thermal correction to Gibbs Free Energy 0.158103 Eh
Sum of electronic and zero-point Energies -1958.892413 Eh
Sum of electronic and thermal Energies -1958.870894 Eh
Sum of electronic and thermal Enthalpies -1958.869950 Eh
Sum of electronic and thermal Free Energies -1958.946869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1214 1.7658 -1.9707 2.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0744 -139.2437 -144.9342 -13.4169 14.1589 -4.4532

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