GENERAL INFO

Title: 000238766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145218
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: -436.359316372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1939 -1.6367 -0.0450 3.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8868 -64.8314 -79.2545 -7.7016 -0.1350 0.2989

JOB |

Energies

Energy Value Units
SCF Done: -436.359317276 Eh
Zero-point correction 0.152829 Eh
Thermal correction to Energy 0.163765 Eh
Thermal correction to Enthalpy 0.164709 Eh
Thermal correction to Gibbs Free Energy 0.114239 Eh
Sum of electronic and zero-point Energies -436.206488 Eh
Sum of electronic and thermal Energies -436.195553 Eh
Sum of electronic and thermal Enthalpies -436.194608 Eh
Sum of electronic and thermal Free Energies -436.245079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1893 -1.6463 -0.0008 3.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6864 -65.0823 -79.2605 -9.5024 -0.0029 -0.0013

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