GENERAL INFO

Title: 000299137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9Br
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: -551.540935941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 1.9225 0.0001 1.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2845 -87.8887 -103.2222 2.6739 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -551.540940262 Eh
Zero-point correction 0.181036 Eh
Thermal correction to Energy 0.191361 Eh
Thermal correction to Enthalpy 0.192305 Eh
Thermal correction to Gibbs Free Energy 0.144330 Eh
Sum of electronic and zero-point Energies -551.359904 Eh
Sum of electronic and thermal Energies -551.349579 Eh
Sum of electronic and thermal Enthalpies -551.348635 Eh
Sum of electronic and thermal Free Energies -551.396610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9437 1.6749 0.0001 1.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6955 -81.7816 -103.2223 3.6224 0.0002 0.0000

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