GENERAL INFO

Title: 000156450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 1 F 3 O 3
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: -1833.81449404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 -3.7410 -1.8065 4.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0642 -170.3082 -172.6374 12.9941 1.3535 -0.9935

JOB |

Energies

Energy Value Units
SCF Done: -1833.81449390 Eh
Zero-point correction 0.365353 Eh
Thermal correction to Energy 0.392661 Eh
Thermal correction to Enthalpy 0.393605 Eh
Thermal correction to Gibbs Free Energy 0.304312 Eh
Sum of electronic and zero-point Energies -1833.449140 Eh
Sum of electronic and thermal Energies -1833.421833 Eh
Sum of electronic and thermal Enthalpies -1833.420889 Eh
Sum of electronic and thermal Free Energies -1833.510182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6688 -3.5494 -2.0539 4.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9865 -175.1492 -172.4293 12.9127 1.2480 0.0446

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