GENERAL INFO

Title: 000242193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15BrO2
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: -781.525301487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1615 0.2861 -0.4466 0.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3039 -119.6127 -123.5622 3.1700 9.5169 -5.0546

JOB |

Energies

Energy Value Units
SCF Done: -781.525254864 Eh
Zero-point correction 0.263971 Eh
Thermal correction to Energy 0.282070 Eh
Thermal correction to Enthalpy 0.283015 Eh
Thermal correction to Gibbs Free Energy 0.214906 Eh
Sum of electronic and zero-point Energies -781.261284 Eh
Sum of electronic and thermal Energies -781.243184 Eh
Sum of electronic and thermal Enthalpies -781.242240 Eh
Sum of electronic and thermal Free Energies -781.310349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 0.4764 0.2785 0.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9661 -117.5543 -119.8172 -12.6837 4.7194 4.1424

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