GENERAL INFO

Title: 000238832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2ClO2
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: -1022.95243495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 -1.1580 -2.6106 3.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2018 -114.8346 -115.1222 12.7122 -10.8460 -2.6000

JOB |

Energies

Energy Value Units
SCF Done: -1022.95245165 Eh
Zero-point correction 0.167076 Eh
Thermal correction to Energy 0.182499 Eh
Thermal correction to Enthalpy 0.183443 Eh
Thermal correction to Gibbs Free Energy 0.118480 Eh
Sum of electronic and zero-point Energies -1022.785375 Eh
Sum of electronic and thermal Energies -1022.769953 Eh
Sum of electronic and thermal Enthalpies -1022.769008 Eh
Sum of electronic and thermal Free Energies -1022.833972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2968 1.8916 1.9706 3.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2951 -114.8701 -109.6365 -12.3087 10.9536 -3.5818

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