GENERAL INFO

Title: 000258468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO
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: -436.368486790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2121 0.8348 -0.0708 3.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4572 -76.1247 -75.1677 -5.9405 -1.6111 1.0272

JOB |

Energies

Energy Value Units
SCF Done: -436.368455428 Eh
Zero-point correction 0.152613 Eh
Thermal correction to Energy 0.163296 Eh
Thermal correction to Enthalpy 0.164240 Eh
Thermal correction to Gibbs Free Energy 0.115003 Eh
Sum of electronic and zero-point Energies -436.215842 Eh
Sum of electronic and thermal Energies -436.205160 Eh
Sum of electronic and thermal Enthalpies -436.204215 Eh
Sum of electronic and thermal Free Energies -436.253452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9735 -1.4691 0.1336 3.3194

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2892 -73.3094 -75.7129 7.3413 -0.1791 1.4546

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