GENERAL INFO

Title: 000133799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Br 1 O 3
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: -1013.67902599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1740 0.2781 1.7249 1.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7989 -149.8815 -150.8227 -24.3237 1.5255 -0.6468

JOB |

Energies

Energy Value Units
SCF Done: -1013.67896681 Eh
Zero-point correction 0.384265 Eh
Thermal correction to Energy 0.406360 Eh
Thermal correction to Enthalpy 0.407305 Eh
Thermal correction to Gibbs Free Energy 0.330292 Eh
Sum of electronic and zero-point Energies -1013.294701 Eh
Sum of electronic and thermal Energies -1013.272606 Eh
Sum of electronic and thermal Enthalpies -1013.271662 Eh
Sum of electronic and thermal Free Energies -1013.348674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 0.8806 1.5197 1.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6316 -150.5039 -147.6764 -22.8718 4.8595 -3.0524

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