GENERAL INFO

Title: 000286075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178777
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: -473.466659272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 6.4943 -1.8216 6.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6336 -78.9255 -69.3287 -3.6312 3.0968 3.8334

JOB |

Energies

Energy Value Units
SCF Done: -473.466514364 Eh
Zero-point correction 0.155620 Eh
Thermal correction to Energy 0.164749 Eh
Thermal correction to Enthalpy 0.165693 Eh
Thermal correction to Gibbs Free Energy 0.120144 Eh
Sum of electronic and zero-point Energies -473.310895 Eh
Sum of electronic and thermal Energies -473.301766 Eh
Sum of electronic and thermal Enthalpies -473.300821 Eh
Sum of electronic and thermal Free Energies -473.346370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1862 -5.9367 2.3796 6.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6048 -81.5254 -69.9505 7.1890 -2.8500 5.5736

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