GENERAL INFO

Title: 000229777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141362
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: -576.327689402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9794 -1.5735 -0.3721 2.5559

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1796 -114.6497 -125.3624 -1.4066 -0.6531 -1.1863

JOB |

Energies

Energy Value Units
SCF Done: -576.327633575 Eh
Zero-point correction 0.165986 Eh
Thermal correction to Energy 0.180850 Eh
Thermal correction to Enthalpy 0.181795 Eh
Thermal correction to Gibbs Free Energy 0.119844 Eh
Sum of electronic and zero-point Energies -576.161648 Eh
Sum of electronic and thermal Energies -576.146783 Eh
Sum of electronic and thermal Enthalpies -576.145839 Eh
Sum of electronic and thermal Free Energies -576.207789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8997 -1.5833 0.6438 2.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1135 -117.8795 -120.6987 -3.8983 1.8594 -6.0031

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