GENERAL INFO

Title: 000055961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 1 F 3 N 3 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: -1419.00415954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1810 6.9933 -0.0039 7.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7689 -114.5376 -108.3599 3.1752 -0.0056 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1419.00416810 Eh
Zero-point correction 0.137426 Eh
Thermal correction to Energy 0.151361 Eh
Thermal correction to Enthalpy 0.152305 Eh
Thermal correction to Gibbs Free Energy 0.096114 Eh
Sum of electronic and zero-point Energies -1418.866742 Eh
Sum of electronic and thermal Energies -1418.852807 Eh
Sum of electronic and thermal Enthalpies -1418.851863 Eh
Sum of electronic and thermal Free Energies -1418.908054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8187 -6.8556 -0.0010 7.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9190 -115.8540 -108.3598 4.3517 0.0013 0.0065

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