GENERAL INFO

Title: 000272843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19BrO
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: -822.912654959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 -0.7985 4.3744 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1295 -130.8124 -136.0715 7.1816 -2.4604 9.0078

JOB |

Energies

Energy Value Units
SCF Done: -822.912607520 Eh
Zero-point correction 0.325116 Eh
Thermal correction to Energy 0.343658 Eh
Thermal correction to Enthalpy 0.344602 Eh
Thermal correction to Gibbs Free Energy 0.277019 Eh
Sum of electronic and zero-point Energies -822.587491 Eh
Sum of electronic and thermal Energies -822.568949 Eh
Sum of electronic and thermal Enthalpies -822.568005 Eh
Sum of electronic and thermal Free Energies -822.635588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8705 -0.2212 4.0549 4.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2659 -119.1547 -131.1026 -2.2420 5.5732 -1.1150

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