GENERAL INFO

Title: 000086103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 22 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: -1911.14493308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5532 0.9475 -2.0330 3.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2059 -179.3033 -176.8943 10.4731 4.3962 7.3326

JOB |

Energies

Energy Value Units
SCF Done: -1911.14489205 Eh
Zero-point correction 0.401361 Eh
Thermal correction to Energy 0.430867 Eh
Thermal correction to Enthalpy 0.431811 Eh
Thermal correction to Gibbs Free Energy 0.335876 Eh
Sum of electronic and zero-point Energies -1910.743531 Eh
Sum of electronic and thermal Energies -1910.714025 Eh
Sum of electronic and thermal Enthalpies -1910.713081 Eh
Sum of electronic and thermal Free Energies -1910.809016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1142 2.5850 1.9053 3.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3920 -181.1376 -175.6290 11.9129 -1.7675 -7.9039

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