GENERAL INFO

Title: 000235389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15BrO3
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: -894.716654856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4715 -1.8556 4.4978 5.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1510 -127.4493 -123.7693 -0.4069 5.8429 9.5047

JOB |

Energies

Energy Value Units
SCF Done: -894.716665393 Eh
Zero-point correction 0.274250 Eh
Thermal correction to Energy 0.294314 Eh
Thermal correction to Enthalpy 0.295258 Eh
Thermal correction to Gibbs Free Energy 0.221574 Eh
Sum of electronic and zero-point Energies -894.442416 Eh
Sum of electronic and thermal Energies -894.422351 Eh
Sum of electronic and thermal Enthalpies -894.421407 Eh
Sum of electronic and thermal Free Energies -894.495092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0781 1.6192 4.7786 5.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3744 -124.1384 -125.6116 2.0468 -4.5187 -7.7215

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