GENERAL INFO

Title: 000293431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10Cl2F4O
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: -1818.69978096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3266 -0.2918 0.4838 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0259 -118.2667 -116.7530 -1.6990 -6.9354 -5.1040

JOB |

Energies

Energy Value Units
SCF Done: -1818.69985703 Eh
Zero-point correction 0.189577 Eh
Thermal correction to Energy 0.207506 Eh
Thermal correction to Enthalpy 0.208450 Eh
Thermal correction to Gibbs Free Energy 0.140976 Eh
Sum of electronic and zero-point Energies -1818.510280 Eh
Sum of electronic and thermal Energies -1818.492351 Eh
Sum of electronic and thermal Enthalpies -1818.491407 Eh
Sum of electronic and thermal Free Energies -1818.558881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3372 0.3937 0.3679 1.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1513 -115.6432 -119.1116 -0.0100 6.8468 4.8806

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