GENERAL INFO

Title: 000278659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrO2
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: -782.712390877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0114 1.6470 0.1175 3.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7994 -114.6224 -120.5975 -7.9971 -8.1570 2.1435

JOB |

Energies

Energy Value Units
SCF Done: -782.712280174 Eh
Zero-point correction 0.283385 Eh
Thermal correction to Energy 0.302575 Eh
Thermal correction to Enthalpy 0.303519 Eh
Thermal correction to Gibbs Free Energy 0.235225 Eh
Sum of electronic and zero-point Energies -782.428895 Eh
Sum of electronic and thermal Energies -782.409705 Eh
Sum of electronic and thermal Enthalpies -782.408761 Eh
Sum of electronic and thermal Free Energies -782.477055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0244 -1.5444 -0.5142 3.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2870 -115.2922 -118.8562 9.2485 7.5734 2.7221

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