GENERAL INFO

Title: 000188500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClF3O4
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: -1713.94859743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7627 0.9776 -0.7493 1.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1652 -138.4436 -146.7362 -10.2752 5.0866 -4.9850

JOB |

Energies

Energy Value Units
SCF Done: -1713.94858021 Eh
Zero-point correction 0.253877 Eh
Thermal correction to Energy 0.276634 Eh
Thermal correction to Enthalpy 0.277578 Eh
Thermal correction to Gibbs Free Energy 0.197534 Eh
Sum of electronic and zero-point Energies -1713.694703 Eh
Sum of electronic and thermal Energies -1713.671946 Eh
Sum of electronic and thermal Enthalpies -1713.671002 Eh
Sum of electronic and thermal Free Energies -1713.751046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6779 0.9490 0.8601 1.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1449 -142.0406 -145.5234 15.6605 6.8844 5.2487

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