GENERAL INFO

Title: 000155358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96117
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: -625.710069175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7753 -2.8565 0.5429 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4901 -87.4492 -100.9815 10.3070 -2.1571 2.0890

JOB |

Energies

Energy Value Units
SCF Done: -625.710054260 Eh
Zero-point correction 0.175209 Eh
Thermal correction to Energy 0.188338 Eh
Thermal correction to Enthalpy 0.189282 Eh
Thermal correction to Gibbs Free Energy 0.134237 Eh
Sum of electronic and zero-point Energies -625.534846 Eh
Sum of electronic and thermal Energies -625.521716 Eh
Sum of electronic and thermal Enthalpies -625.520772 Eh
Sum of electronic and thermal Free Energies -625.575817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8303 2.7836 0.5366 4.7652

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5603 -87.6235 -100.9945 13.5885 2.7289 -2.0956

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