GENERAL INFO

Title: 000184904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 Cl 1 F 1 O 2
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: -1597.18433451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9271 -4.5410 -1.1879 5.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5593 -144.7348 -162.5950 1.8463 -0.0611 -6.1898

JOB |

Energies

Energy Value Units
SCF Done: -1597.18430644 Eh
Zero-point correction 0.363351 Eh
Thermal correction to Energy 0.387725 Eh
Thermal correction to Enthalpy 0.388670 Eh
Thermal correction to Gibbs Free Energy 0.304983 Eh
Sum of electronic and zero-point Energies -1596.820956 Eh
Sum of electronic and thermal Energies -1596.796581 Eh
Sum of electronic and thermal Enthalpies -1596.795637 Eh
Sum of electronic and thermal Free Energies -1596.879324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1301 -5.0301 0.8688 5.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1534 -145.1346 -161.2928 3.2456 0.7116 7.0589

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