GENERAL INFO

Title: 000180980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 F 2 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: -1925.20068016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3080 2.6455 -2.4033 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8743 -161.3782 -189.8533 6.8139 -12.0321 15.2530

JOB |

Energies

Energy Value Units
SCF Done: -1925.20058063 Eh
Zero-point correction 0.419468 Eh
Thermal correction to Energy 0.450022 Eh
Thermal correction to Enthalpy 0.450966 Eh
Thermal correction to Gibbs Free Energy 0.350662 Eh
Sum of electronic and zero-point Energies -1924.781112 Eh
Sum of electronic and thermal Energies -1924.750559 Eh
Sum of electronic and thermal Enthalpies -1924.749615 Eh
Sum of electronic and thermal Free Energies -1924.849919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7032 3.0045 2.4865 4.2556

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6051 -165.4160 -190.6555 -16.2334 -8.1794 -16.5605

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