GENERAL INFO

Title: 000093798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Br 1 F 2 O 5
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: -1402.68636073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7767 3.2987 -0.4530 6.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9985 -181.7153 -177.4830 -2.4966 16.5450 -13.6801

JOB |

Energies

Energy Value Units
SCF Done: -1402.68628674 Eh
Zero-point correction 0.423424 Eh
Thermal correction to Energy 0.451878 Eh
Thermal correction to Enthalpy 0.452822 Eh
Thermal correction to Gibbs Free Energy 0.365691 Eh
Sum of electronic and zero-point Energies -1402.262863 Eh
Sum of electronic and thermal Energies -1402.234409 Eh
Sum of electronic and thermal Enthalpies -1402.233464 Eh
Sum of electronic and thermal Free Energies -1402.320595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1956 2.4425 -0.3385 6.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1192 -181.6269 -178.2634 -13.8065 19.3119 -11.3390

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