GENERAL INFO

Title: 000093801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Br 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: -1555.15743771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4928 3.3997 1.4830 9.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4988 -192.7626 -193.9742 -26.2317 8.4025 15.5372

JOB |

Energies

Energy Value Units
SCF Done: -1555.15730571 Eh
Zero-point correction 0.460812 Eh
Thermal correction to Energy 0.492683 Eh
Thermal correction to Enthalpy 0.493627 Eh
Thermal correction to Gibbs Free Energy 0.397644 Eh
Sum of electronic and zero-point Energies -1554.696494 Eh
Sum of electronic and thermal Energies -1554.664623 Eh
Sum of electronic and thermal Enthalpies -1554.663678 Eh
Sum of electronic and thermal Free Energies -1554.759662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0568 1.6964 -0.9986 9.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6122 -180.7953 -197.0141 11.1551 14.9730 -13.4960

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