GENERAL INFO

Title: 000299017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrO
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: -820.547189304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9913 2.9288 0.4000 4.9667

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2821 -126.3908 -132.2434 1.7846 4.6915 5.1820

JOB |

Energies

Energy Value Units
SCF Done: -820.547263047 Eh
Zero-point correction 0.279170 Eh
Thermal correction to Energy 0.297276 Eh
Thermal correction to Enthalpy 0.298220 Eh
Thermal correction to Gibbs Free Energy 0.230892 Eh
Sum of electronic and zero-point Energies -820.268093 Eh
Sum of electronic and thermal Energies -820.249987 Eh
Sum of electronic and thermal Enthalpies -820.249043 Eh
Sum of electronic and thermal Free Energies -820.316371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0141 2.8896 -0.4498 4.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0459 -125.6352 -130.7097 -1.7050 6.5503 5.3294

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