GENERAL INFO

Title: 000231777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17BrO
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: -897.840744002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6777 4.0566 -1.8873 4.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9895 -152.2558 -142.2469 3.9520 8.1074 -2.4097

JOB |

Energies

Energy Value Units
SCF Done: -897.840681596 Eh
Zero-point correction 0.312549 Eh
Thermal correction to Energy 0.331680 Eh
Thermal correction to Enthalpy 0.332624 Eh
Thermal correction to Gibbs Free Energy 0.260949 Eh
Sum of electronic and zero-point Energies -897.528133 Eh
Sum of electronic and thermal Energies -897.509002 Eh
Sum of electronic and thermal Enthalpies -897.508057 Eh
Sum of electronic and thermal Free Energies -897.579733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9582 1.3313 -2.3222 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5246 -130.6419 -142.0873 11.7511 7.7675 4.0762

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