GENERAL INFO

Title: 000265468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClF6NO
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: -1611.79572061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9795 -0.3204 0.6938 4.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9586 -140.1533 -121.2986 11.5166 0.6934 -0.8134

JOB |

Energies

Energy Value Units
SCF Done: -1611.79569370 Eh
Zero-point correction 0.178243 Eh
Thermal correction to Energy 0.196703 Eh
Thermal correction to Enthalpy 0.197647 Eh
Thermal correction to Gibbs Free Energy 0.126667 Eh
Sum of electronic and zero-point Energies -1611.617450 Eh
Sum of electronic and thermal Energies -1611.598991 Eh
Sum of electronic and thermal Enthalpies -1611.598047 Eh
Sum of electronic and thermal Free Energies -1611.669026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9525 -0.6322 -0.6331 4.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0601 -138.1874 -121.4204 -13.2453 1.6323 1.1313

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