GENERAL INFO

Title: 000249265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13BrO
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: -514.902066291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7089 -0.8456 2.1739 2.4379

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2383 -79.6997 -90.2227 5.6120 7.8808 0.4353

JOB |

Energies

Energy Value Units
SCF Done: -514.902064339 Eh
Zero-point correction 0.206367 Eh
Thermal correction to Energy 0.221030 Eh
Thermal correction to Enthalpy 0.221975 Eh
Thermal correction to Gibbs Free Energy 0.164187 Eh
Sum of electronic and zero-point Energies -514.695697 Eh
Sum of electronic and thermal Energies -514.681034 Eh
Sum of electronic and thermal Enthalpies -514.680090 Eh
Sum of electronic and thermal Free Energies -514.737877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4283 0.8234 2.2541 2.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4845 -76.6418 -90.5469 0.6059 -8.6583 -1.5264

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