GENERAL INFO

Title: 000084221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54995
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: -398.342133273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7218 1.5960 0.0570 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7662 -61.5577 -71.7244 7.3620 2.3678 0.9556

JOB |

Energies

Energy Value Units
SCF Done: -398.342139310 Eh
Zero-point correction 0.148567 Eh
Thermal correction to Energy 0.158423 Eh
Thermal correction to Enthalpy 0.159367 Eh
Thermal correction to Gibbs Free Energy 0.111097 Eh
Sum of electronic and zero-point Energies -398.193572 Eh
Sum of electronic and thermal Energies -398.183716 Eh
Sum of electronic and thermal Enthalpies -398.182772 Eh
Sum of electronic and thermal Free Energies -398.231042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7257 -1.5834 -0.1504 3.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6381 -61.6797 -71.5956 -9.4645 -2.0379 1.0864

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