GENERAL INFO

Title: 000100896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Br 4 O 5 P 2 S 2
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: -2530.78014452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6817 0.0003 3.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2513 -243.9092 -259.6102 0.0013 -25.5392 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2530.77964873 Eh
Zero-point correction 0.392280 Eh
Thermal correction to Energy 0.423897 Eh
Thermal correction to Enthalpy 0.424841 Eh
Thermal correction to Gibbs Free Energy 0.324351 Eh
Sum of electronic and zero-point Energies -2530.387369 Eh
Sum of electronic and thermal Energies -2530.355752 Eh
Sum of electronic and thermal Enthalpies -2530.354808 Eh
Sum of electronic and thermal Free Energies -2530.455297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 3.6817 3.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9254 -254.9388 -243.4682 23.0962 -0.0005 0.0000

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