GENERAL INFO

Title: 000229778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br3O2
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: -576.324698028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9367 -1.1830 1.2797 5.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3508 -117.4548 -117.8909 -5.7116 -3.8339 -2.7704

JOB |

Energies

Energy Value Units
SCF Done: -576.324707915 Eh
Zero-point correction 0.166920 Eh
Thermal correction to Energy 0.181381 Eh
Thermal correction to Enthalpy 0.182325 Eh
Thermal correction to Gibbs Free Energy 0.120694 Eh
Sum of electronic and zero-point Energies -576.157788 Eh
Sum of electronic and thermal Energies -576.143327 Eh
Sum of electronic and thermal Enthalpies -576.142383 Eh
Sum of electronic and thermal Free Energies -576.204014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8244 -1.5287 1.3395 5.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9128 -116.0109 -116.2903 -9.0333 -0.0861 -3.0750

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