GENERAL INFO

Title: 000090188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 Cl 1 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: -1421.24784578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0474 -4.9463 0.1466 9.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5413 -112.1474 -118.1786 18.1677 -0.8211 2.8590

JOB |

Energies

Energy Value Units
SCF Done: -1421.24788079 Eh
Zero-point correction 0.168385 Eh
Thermal correction to Energy 0.184071 Eh
Thermal correction to Enthalpy 0.185016 Eh
Thermal correction to Gibbs Free Energy 0.123677 Eh
Sum of electronic and zero-point Energies -1421.079496 Eh
Sum of electronic and thermal Energies -1421.063809 Eh
Sum of electronic and thermal Enthalpies -1421.062865 Eh
Sum of electronic and thermal Free Energies -1421.124204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8362 5.2608 0.4115 9.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2813 -109.0266 -118.5816 18.3314 1.7486 -2.5519

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