GENERAL INFO

Title: 000026941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 Cl 2 F 3 N 4 O 4
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: -2043.39117390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4032 0.9333 0.0011 1.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3586 -148.5017 -127.2170 -1.5699 -0.0205 0.0104

JOB |

Energies

Energy Value Units
SCF Done: -2043.39116183 Eh
Zero-point correction 0.101085 Eh
Thermal correction to Energy 0.116490 Eh
Thermal correction to Enthalpy 0.117434 Eh
Thermal correction to Gibbs Free Energy 0.056281 Eh
Sum of electronic and zero-point Energies -2043.290077 Eh
Sum of electronic and thermal Energies -2043.274672 Eh
Sum of electronic and thermal Enthalpies -2043.273727 Eh
Sum of electronic and thermal Free Energies -2043.334881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3899 0.9533 0.0009 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9150 -148.3990 -127.2169 -1.4070 -0.0139 0.0077

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