GENERAL INFO

Title: 000066691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1 O 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: -550.555920575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4868 -0.1595 0.0000 0.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4022 -91.5581 -88.0890 8.3430 0.0008 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -550.555939475 Eh
Zero-point correction 0.170987 Eh
Thermal correction to Energy 0.182198 Eh
Thermal correction to Enthalpy 0.183142 Eh
Thermal correction to Gibbs Free Energy 0.132555 Eh
Sum of electronic and zero-point Energies -550.384952 Eh
Sum of electronic and thermal Energies -550.373741 Eh
Sum of electronic and thermal Enthalpies -550.372797 Eh
Sum of electronic and thermal Free Energies -550.423384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4816 -0.1749 0.0001 0.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9999 -91.8613 -88.0891 7.5607 -0.0008 0.0035

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