GENERAL INFO

Title: 000005863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Cl 1 F 2 O 6
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: -2001.76489469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0002 -0.7108 -3.2557 8.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3988 -191.5128 -193.2210 -19.0848 19.1701 2.5299

JOB |

Energies

Energy Value Units
SCF Done: -2001.76493552 Eh
Zero-point correction 0.462029 Eh
Thermal correction to Energy 0.493245 Eh
Thermal correction to Enthalpy 0.494189 Eh
Thermal correction to Gibbs Free Energy 0.401053 Eh
Sum of electronic and zero-point Energies -2001.302907 Eh
Sum of electronic and thermal Energies -2001.271691 Eh
Sum of electronic and thermal Enthalpies -2001.270746 Eh
Sum of electronic and thermal Free Energies -2001.363883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8040 -1.9755 3.2089 8.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0456 -187.9672 -195.1576 11.6464 24.2425 -0.8781

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