GENERAL INFO

Title: 000036953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 F 6 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: -1632.79485135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1023 -1.9175 -1.0410 3.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5089 -124.6176 -117.3430 4.2546 -14.1584 0.7120

JOB |

Energies

Energy Value Units
SCF Done: -1632.79470580 Eh
Zero-point correction 0.185730 Eh
Thermal correction to Energy 0.204610 Eh
Thermal correction to Enthalpy 0.205554 Eh
Thermal correction to Gibbs Free Energy 0.137633 Eh
Sum of electronic and zero-point Energies -1632.608975 Eh
Sum of electronic and thermal Energies -1632.590096 Eh
Sum of electronic and thermal Enthalpies -1632.589151 Eh
Sum of electronic and thermal Free Energies -1632.657073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7022 -2.4350 0.5950 3.0300

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3058 -123.0992 -115.8133 -0.1050 -13.7004 1.2978

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