GENERAL INFO

Title: 000262914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Br
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: -552.692997895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3356 1.7680 0.0202 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1863 -102.9324 -86.7842 4.3994 0.0496 -0.2311

JOB |

Energies

Energy Value Units
SCF Done: -552.692956740 Eh
Zero-point correction 0.200176 Eh
Thermal correction to Energy 0.211550 Eh
Thermal correction to Enthalpy 0.212495 Eh
Thermal correction to Gibbs Free Energy 0.160911 Eh
Sum of electronic and zero-point Energies -552.492781 Eh
Sum of electronic and thermal Energies -552.481406 Eh
Sum of electronic and thermal Enthalpies -552.480462 Eh
Sum of electronic and thermal Free Energies -552.532046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9378 1.0740 0.0032 2.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4690 -96.0878 -86.7814 6.7133 0.0357 -0.0668

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