GENERAL INFO

Title: 000062740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 2 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: -524.243809799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0194 0.7667 0.3924 1.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9580 -92.5012 -94.6904 -6.7544 3.0447 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -524.243809525 Eh
Zero-point correction 0.147152 Eh
Thermal correction to Energy 0.160177 Eh
Thermal correction to Enthalpy 0.161121 Eh
Thermal correction to Gibbs Free Energy 0.103981 Eh
Sum of electronic and zero-point Energies -524.096658 Eh
Sum of electronic and thermal Energies -524.083632 Eh
Sum of electronic and thermal Enthalpies -524.082688 Eh
Sum of electronic and thermal Free Energies -524.139828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9270 -0.8694 0.4071 1.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0520 -92.9552 -94.4762 -6.3632 -3.3044 -0.2320

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