GENERAL INFO

Title: 000021577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1 O 2
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: -625.731778150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4997 1.9561 1.2553 2.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9289 -86.7069 -100.0773 -0.9417 -3.8979 -6.5203

JOB |

Energies

Energy Value Units
SCF Done: -625.731783274 Eh
Zero-point correction 0.176564 Eh
Thermal correction to Energy 0.189432 Eh
Thermal correction to Enthalpy 0.190377 Eh
Thermal correction to Gibbs Free Energy 0.134536 Eh
Sum of electronic and zero-point Energies -625.555219 Eh
Sum of electronic and thermal Energies -625.542351 Eh
Sum of electronic and thermal Enthalpies -625.541407 Eh
Sum of electronic and thermal Free Energies -625.597248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0580 1.4351 -1.1644 2.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5703 -87.4503 -99.9016 3.7255 -2.4727 7.3084

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