GENERAL INFO

Title: 000094398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 1 Cl 2 F 3 N 2 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: -1895.96425453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7295 0.0028 0.0318 0.7302

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3077 -129.5875 -116.4182 -1.1596 -1.1303 1.2034

JOB |

Energies

Energy Value Units
SCF Done: -1895.96428942 Eh
Zero-point correction 0.083887 Eh
Thermal correction to Energy 0.100388 Eh
Thermal correction to Enthalpy 0.101332 Eh
Thermal correction to Gibbs Free Energy 0.037094 Eh
Sum of electronic and zero-point Energies -1895.880402 Eh
Sum of electronic and thermal Energies -1895.863901 Eh
Sum of electronic and thermal Enthalpies -1895.862957 Eh
Sum of electronic and thermal Free Energies -1895.927196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 -0.0423 0.0065 0.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2967 -129.4647 -116.5245 1.5986 1.5095 0.9986

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