GENERAL INFO

Title: 000128315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 F 1 O 4
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: -2013.04979151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8783 -7.3625 -1.8204 8.1120

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0542 -163.5292 -154.8542 -18.3641 8.7595 3.1135

JOB |

Energies

Energy Value Units
SCF Done: -2013.04977818 Eh
Zero-point correction 0.266464 Eh
Thermal correction to Energy 0.289499 Eh
Thermal correction to Enthalpy 0.290443 Eh
Thermal correction to Gibbs Free Energy 0.210051 Eh
Sum of electronic and zero-point Energies -2012.783314 Eh
Sum of electronic and thermal Energies -2012.760279 Eh
Sum of electronic and thermal Enthalpies -2012.759335 Eh
Sum of electronic and thermal Free Energies -2012.839728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5041 -6.5553 4.0701 8.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0815 -159.7051 -153.6507 19.2187 4.1582 -2.6149

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