GENERAL INFO

Title: 000248234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H15Br
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: -935.708477399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8413 1.1428 -0.0001 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4423 -141.6282 -154.4754 -5.7185 0.0074 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -935.708531473 Eh
Zero-point correction 0.306430 Eh
Thermal correction to Energy 0.324423 Eh
Thermal correction to Enthalpy 0.325367 Eh
Thermal correction to Gibbs Free Energy 0.259243 Eh
Sum of electronic and zero-point Energies -935.402101 Eh
Sum of electronic and thermal Energies -935.384109 Eh
Sum of electronic and thermal Enthalpies -935.383165 Eh
Sum of electronic and thermal Free Energies -935.449288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0867 0.5838 -0.0001 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9195 -138.8608 -154.4801 -2.0294 0.0040 -0.0124

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