GENERAL INFO

Title: 000290516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO2
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: -549.589819276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4203 0.1773 0.6520 0.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7348 -88.8838 -87.9172 -1.0329 -4.9334 -0.6907

JOB |

Energies

Energy Value Units
SCF Done: -549.589830820 Eh
Zero-point correction 0.162261 Eh
Thermal correction to Energy 0.175000 Eh
Thermal correction to Enthalpy 0.175945 Eh
Thermal correction to Gibbs Free Energy 0.119235 Eh
Sum of electronic and zero-point Energies -549.427570 Eh
Sum of electronic and thermal Energies -549.414830 Eh
Sum of electronic and thermal Enthalpies -549.413886 Eh
Sum of electronic and thermal Free Energies -549.470596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6085 0.4441 0.2567 0.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2168 -82.1117 -87.9577 -10.5563 0.3377 0.5680

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