GENERAL INFO

Title: 000293415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClF5O4
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: -1647.06567887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6069 -1.3751 0.5569 2.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5307 -126.5625 -127.3965 -3.5346 0.6615 2.6984

JOB |

Energies

Energy Value Units
SCF Done: -1647.06571117 Eh
Zero-point correction 0.216553 Eh
Thermal correction to Energy 0.238747 Eh
Thermal correction to Enthalpy 0.239691 Eh
Thermal correction to Gibbs Free Energy 0.161369 Eh
Sum of electronic and zero-point Energies -1646.849159 Eh
Sum of electronic and thermal Energies -1646.826964 Eh
Sum of electronic and thermal Enthalpies -1646.826020 Eh
Sum of electronic and thermal Free Energies -1646.904342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5912 1.4658 -0.3174 2.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3336 -127.9893 -126.3095 3.6831 -0.4443 2.6505

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