GENERAL INFO

Title: 000198957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 1 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: -1518.34073256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0549 -6.7784 0.6162 8.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3979 -122.5397 -126.5342 0.4316 4.9015 -5.8740

JOB |

Energies

Energy Value Units
SCF Done: -1518.34069792 Eh
Zero-point correction 0.189251 Eh
Thermal correction to Energy 0.207464 Eh
Thermal correction to Enthalpy 0.208408 Eh
Thermal correction to Gibbs Free Energy 0.140649 Eh
Sum of electronic and zero-point Energies -1518.151447 Eh
Sum of electronic and thermal Energies -1518.133234 Eh
Sum of electronic and thermal Enthalpies -1518.132290 Eh
Sum of electronic and thermal Free Energies -1518.200049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6657 -7.0787 -0.0434 8.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4318 -120.2160 -127.6497 2.9928 4.9786 -5.8907

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