GENERAL INFO

Title: 000264868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H22Br2O
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: -914.210115525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1401 1.2786 -1.8913 4.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5555 -156.2431 -155.2461 10.1432 -3.3099 1.9288

JOB |

Energies

Energy Value Units
SCF Done: -914.210062571 Eh
Zero-point correction 0.371495 Eh
Thermal correction to Energy 0.394441 Eh
Thermal correction to Enthalpy 0.395386 Eh
Thermal correction to Gibbs Free Energy 0.315084 Eh
Sum of electronic and zero-point Energies -913.838568 Eh
Sum of electronic and thermal Energies -913.815621 Eh
Sum of electronic and thermal Enthalpies -913.814677 Eh
Sum of electronic and thermal Free Energies -913.894978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6260 -2.1704 2.1151 4.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2582 -152.2118 -154.6180 -9.5339 3.5064 0.4618

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