GENERAL INFO

Title: 000243986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29Br3O4
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: -1157.18420485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6449 -0.0123 -0.6024 2.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6645 -197.1177 -197.1728 10.1333 20.8125 5.9584

JOB |

Energies

Energy Value Units
SCF Done: -1157.18426299 Eh
Zero-point correction 0.462380 Eh
Thermal correction to Energy 0.491246 Eh
Thermal correction to Enthalpy 0.492190 Eh
Thermal correction to Gibbs Free Energy 0.402329 Eh
Sum of electronic and zero-point Energies -1156.721883 Eh
Sum of electronic and thermal Energies -1156.693017 Eh
Sum of electronic and thermal Enthalpies -1156.692073 Eh
Sum of electronic and thermal Free Energies -1156.781934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6589 0.1689 -0.5100 2.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.7521 -197.0244 -196.9348 13.0634 -17.6668 -5.8149

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