GENERAL INFO

Title: 000085417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54271
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: -550.561531008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3249 0.3322 0.0000 3.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7325 -97.0625 -87.6487 5.7064 0.0012 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -550.561556087 Eh
Zero-point correction 0.171454 Eh
Thermal correction to Energy 0.182518 Eh
Thermal correction to Enthalpy 0.183462 Eh
Thermal correction to Gibbs Free Energy 0.133130 Eh
Sum of electronic and zero-point Energies -550.390102 Eh
Sum of electronic and thermal Energies -550.379038 Eh
Sum of electronic and thermal Enthalpies -550.378094 Eh
Sum of electronic and thermal Free Energies -550.428426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2931 -0.5647 -0.0001 3.3411

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2985 -93.4019 -87.6478 -8.3003 0.0110 0.0205

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