GENERAL INFO

Title: 000243836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Br2O
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: -679.864100538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9987 -0.5850 0.6571 1.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5141 -123.6278 -130.6773 6.4513 -4.0311 -4.1713

JOB |

Energies

Energy Value Units
SCF Done: -679.864067525 Eh
Zero-point correction 0.222463 Eh
Thermal correction to Energy 0.239508 Eh
Thermal correction to Enthalpy 0.240452 Eh
Thermal correction to Gibbs Free Energy 0.174183 Eh
Sum of electronic and zero-point Energies -679.641605 Eh
Sum of electronic and thermal Energies -679.624560 Eh
Sum of electronic and thermal Enthalpies -679.623616 Eh
Sum of electronic and thermal Free Energies -679.689884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8409 0.5514 0.8723 1.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3825 -124.0047 -125.8969 8.5935 7.2022 7.2704

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