GENERAL INFO

Title: 000263640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9BrO2
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: -473.495090691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1907 -3.9561 1.1103 4.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8084 -74.3933 -69.4421 -2.5478 1.4300 1.2359

JOB |

Energies

Energy Value Units
SCF Done: -473.495077556 Eh
Zero-point correction 0.156414 Eh
Thermal correction to Energy 0.164980 Eh
Thermal correction to Enthalpy 0.165924 Eh
Thermal correction to Gibbs Free Energy 0.121587 Eh
Sum of electronic and zero-point Energies -473.338664 Eh
Sum of electronic and thermal Energies -473.330097 Eh
Sum of electronic and thermal Enthalpies -473.329153 Eh
Sum of electronic and thermal Free Energies -473.373491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0655 4.4355 0.9346 4.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1138 -76.0781 -69.3637 -10.1556 -2.4638 -1.2693

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