GENERAL INFO

Title: 000296839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13BrO2
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: -513.947814171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6370 -5.0942 1.5524 5.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6745 -90.1275 -77.5678 1.0082 -0.6427 2.7859

JOB |

Energies

Energy Value Units
SCF Done: -513.947828379 Eh
Zero-point correction 0.205204 Eh
Thermal correction to Energy 0.216766 Eh
Thermal correction to Enthalpy 0.217710 Eh
Thermal correction to Gibbs Free Energy 0.166939 Eh
Sum of electronic and zero-point Energies -513.742624 Eh
Sum of electronic and thermal Energies -513.731063 Eh
Sum of electronic and thermal Enthalpies -513.730119 Eh
Sum of electronic and thermal Free Energies -513.780889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4643 -5.2382 1.3434 5.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5763 -91.3166 -77.3754 5.2048 -2.0559 2.4054

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