GENERAL INFO

Title: 000186849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 Br 1
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: -820.374947537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8243 2.5160 -1.6435 3.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6887 -127.4878 -144.4540 -8.6292 4.9607 7.9184

JOB |

Energies

Energy Value Units
SCF Done: -820.374813857 Eh
Zero-point correction 0.269118 Eh
Thermal correction to Energy 0.284969 Eh
Thermal correction to Enthalpy 0.285913 Eh
Thermal correction to Gibbs Free Energy 0.224578 Eh
Sum of electronic and zero-point Energies -820.105696 Eh
Sum of electronic and thermal Energies -820.089845 Eh
Sum of electronic and thermal Enthalpies -820.088900 Eh
Sum of electronic and thermal Free Energies -820.150235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7671 1.7173 1.3232 3.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7047 -119.3179 -142.1768 8.2518 6.9388 -5.7819

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