GENERAL INFO

Title: 000283098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO2
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: -663.803584929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3806 -1.9303 -0.0078 2.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0708 -100.8234 -103.8199 -7.4280 -0.1422 0.0272

JOB |

Energies

Energy Value Units
SCF Done: -663.803582728 Eh
Zero-point correction 0.182854 Eh
Thermal correction to Energy 0.195890 Eh
Thermal correction to Enthalpy 0.196834 Eh
Thermal correction to Gibbs Free Energy 0.142083 Eh
Sum of electronic and zero-point Energies -663.620729 Eh
Sum of electronic and thermal Energies -663.607693 Eh
Sum of electronic and thermal Enthalpies -663.606749 Eh
Sum of electronic and thermal Free Energies -663.661500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1444 2.0780 0.0004 2.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6507 -83.5122 -103.8211 1.4443 0.0017 -0.0031

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