GENERAL INFO

Title: 000186308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 1 F 3 O 7
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: -1787.14398771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6426 0.4055 0.2883 1.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1137 -148.0881 -143.4501 -0.7803 24.3839 -6.4389

JOB |

Energies

Energy Value Units
SCF Done: -1787.14390797 Eh
Zero-point correction 0.243667 Eh
Thermal correction to Energy 0.266877 Eh
Thermal correction to Enthalpy 0.267821 Eh
Thermal correction to Gibbs Free Energy 0.187562 Eh
Sum of electronic and zero-point Energies -1786.900241 Eh
Sum of electronic and thermal Energies -1786.877031 Eh
Sum of electronic and thermal Enthalpies -1786.876087 Eh
Sum of electronic and thermal Free Energies -1786.956346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5570 -0.5235 0.4986 1.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1834 -145.8826 -145.7821 -23.1010 -9.9514 3.4447

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