GENERAL INFO

Title: 000127585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -783.475464644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8348 -1.8162 0.5917 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4762 -118.0848 -139.2723 -8.1371 3.4934 0.4384

JOB |

Energies

Energy Value Units
SCF Done: -783.475426739 Eh
Zero-point correction 0.282290 Eh
Thermal correction to Energy 0.299338 Eh
Thermal correction to Enthalpy 0.300282 Eh
Thermal correction to Gibbs Free Energy 0.237012 Eh
Sum of electronic and zero-point Energies -783.193137 Eh
Sum of electronic and thermal Energies -783.176089 Eh
Sum of electronic and thermal Enthalpies -783.175145 Eh
Sum of electronic and thermal Free Energies -783.238415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2665 1.3430 0.2709 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8733 -113.8353 -138.4769 -4.4557 -3.3859 -1.1859

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