GENERAL INFO

Title: 000224223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15Br
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: -745.388181036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4197 0.1373 0.4992 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1008 -117.8883 -118.1004 0.9858 2.4374 0.5636

JOB |

Energies

Energy Value Units
SCF Done: -745.388179114 Eh
Zero-point correction 0.275493 Eh
Thermal correction to Energy 0.292308 Eh
Thermal correction to Enthalpy 0.293253 Eh
Thermal correction to Gibbs Free Energy 0.227120 Eh
Sum of electronic and zero-point Energies -745.112687 Eh
Sum of electronic and thermal Energies -745.095871 Eh
Sum of electronic and thermal Enthalpies -745.094927 Eh
Sum of electronic and thermal Free Energies -745.161059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4458 0.0036 0.3710 2.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5676 -117.8412 -117.8526 -0.1133 -0.9420 -0.7000

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