GENERAL INFO

Title: 000275175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29BrO4
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: -1168.51422879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0589 -1.2762 0.0314 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7997 -165.8601 -178.7779 3.5040 3.8969 -1.3914

JOB |

Energies

Energy Value Units
SCF Done: -1168.51405941 Eh
Zero-point correction 0.465657 Eh
Thermal correction to Energy 0.492537 Eh
Thermal correction to Enthalpy 0.493481 Eh
Thermal correction to Gibbs Free Energy 0.403751 Eh
Sum of electronic and zero-point Energies -1168.048403 Eh
Sum of electronic and thermal Energies -1168.021523 Eh
Sum of electronic and thermal Enthalpies -1168.020578 Eh
Sum of electronic and thermal Free Energies -1168.110308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6853 -1.8735 0.5239 3.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4809 -164.3577 -177.6164 -1.3885 5.4966 -2.9427

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