GENERAL INFO

Title: 000264850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrO
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: -743.206523937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3690 2.5274 0.0610 5.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1363 -113.9365 -128.4125 -0.0796 -0.1305 0.2776

JOB |

Energies

Energy Value Units
SCF Done: -743.206493081 Eh
Zero-point correction 0.243308 Eh
Thermal correction to Energy 0.260351 Eh
Thermal correction to Enthalpy 0.261295 Eh
Thermal correction to Gibbs Free Energy 0.193848 Eh
Sum of electronic and zero-point Energies -742.963185 Eh
Sum of electronic and thermal Energies -742.946143 Eh
Sum of electronic and thermal Enthalpies -742.945198 Eh
Sum of electronic and thermal Free Energies -743.012645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1964 -2.8054 0.0054 5.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8554 -114.8912 -128.4186 3.4917 0.0849 -0.0032

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