GENERAL INFO

Title: 000165021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -398.330695262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3356 -1.2279 1.9805 4.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7554 -62.8353 -71.9499 -7.5115 -7.9933 -0.7593

JOB |

Energies

Energy Value Units
SCF Done: -398.330651391 Eh
Zero-point correction 0.148406 Eh
Thermal correction to Energy 0.158314 Eh
Thermal correction to Enthalpy 0.159258 Eh
Thermal correction to Gibbs Free Energy 0.111093 Eh
Sum of electronic and zero-point Energies -398.182245 Eh
Sum of electronic and thermal Energies -398.172338 Eh
Sum of electronic and thermal Enthalpies -398.171393 Eh
Sum of electronic and thermal Free Energies -398.219558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5230 -1.1298 1.6930 4.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4583 -62.7774 -69.4194 -8.9419 -4.6399 -0.4751

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