GENERAL INFO

Title: 000055969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 2 F 3 N 2 O 2
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: -1863.59096791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3093 2.7031 0.5643 5.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3462 -123.8753 -121.2419 7.0008 0.8913 -6.3276

JOB |

Energies

Energy Value Units
SCF Done: -1863.59095497 Eh
Zero-point correction 0.161901 Eh
Thermal correction to Energy 0.179723 Eh
Thermal correction to Enthalpy 0.180667 Eh
Thermal correction to Gibbs Free Energy 0.114989 Eh
Sum of electronic and zero-point Energies -1863.429054 Eh
Sum of electronic and thermal Energies -1863.411232 Eh
Sum of electronic and thermal Enthalpies -1863.410288 Eh
Sum of electronic and thermal Free Energies -1863.475966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2781 2.7875 0.3546 5.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5350 -125.2912 -120.1167 7.1540 0.1514 -6.0351

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