GENERAL INFO

Title: 000055958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 2 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: -1956.97607999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1108 0.0428 -1.5399 1.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7777 -123.5126 -137.8701 27.7720 4.5987 3.7165

JOB |

Energies

Energy Value Units
SCF Done: -1956.97609140 Eh
Zero-point correction 0.184163 Eh
Thermal correction to Energy 0.203800 Eh
Thermal correction to Enthalpy 0.204745 Eh
Thermal correction to Gibbs Free Energy 0.133808 Eh
Sum of electronic and zero-point Energies -1956.791928 Eh
Sum of electronic and thermal Energies -1956.772291 Eh
Sum of electronic and thermal Enthalpies -1956.771347 Eh
Sum of electronic and thermal Free Energies -1956.842284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0473 -0.1298 -1.5383 1.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6940 -98.5368 -137.8801 10.5721 -2.2693 -5.7947

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