GENERAL INFO

Title: 000246091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrO2
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: -664.978953346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5304 0.0280 1.7919 1.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4635 -103.2237 -106.8384 -0.7331 2.7712 0.6753

JOB |

Energies

Energy Value Units
SCF Done: -664.978812563 Eh
Zero-point correction 0.204842 Eh
Thermal correction to Energy 0.218867 Eh
Thermal correction to Enthalpy 0.219811 Eh
Thermal correction to Gibbs Free Energy 0.160679 Eh
Sum of electronic and zero-point Energies -664.773970 Eh
Sum of electronic and thermal Energies -664.759945 Eh
Sum of electronic and thermal Enthalpies -664.759001 Eh
Sum of electronic and thermal Free Energies -664.818133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7512 0.3412 1.6772 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8949 -100.0173 -104.9761 7.7426 -4.1722 -3.6253

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