GENERAL INFO

Title: 000059095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 F 10 O 3
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: -2489.03736821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 -0.0833 -2.7075 2.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0038 -155.9491 -150.5092 2.8866 -0.4517 0.0625

JOB |

Energies

Energy Value Units
SCF Done: -2489.03739498 Eh
Zero-point correction 0.156075 Eh
Thermal correction to Energy 0.180758 Eh
Thermal correction to Enthalpy 0.181702 Eh
Thermal correction to Gibbs Free Energy 0.098900 Eh
Sum of electronic and zero-point Energies -2488.881320 Eh
Sum of electronic and thermal Energies -2488.856637 Eh
Sum of electronic and thermal Enthalpies -2488.855693 Eh
Sum of electronic and thermal Free Energies -2488.938495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0040 2.7091 2.7091

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5720 -156.3824 -150.9030 -4.4239 0.0071 0.0056

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