GENERAL INFO

Title: 000052708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 3 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: -578.639096773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9311 -0.8067 0.4720 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0961 -110.3365 -119.2956 -3.2204 -0.7780 3.5427

JOB |

Energies

Energy Value Units
SCF Done: -578.638950609 Eh
Zero-point correction 0.208008 Eh
Thermal correction to Energy 0.225379 Eh
Thermal correction to Enthalpy 0.226323 Eh
Thermal correction to Gibbs Free Energy 0.159560 Eh
Sum of electronic and zero-point Energies -578.430942 Eh
Sum of electronic and thermal Energies -578.413572 Eh
Sum of electronic and thermal Enthalpies -578.412628 Eh
Sum of electronic and thermal Free Energies -578.479390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0533 0.2300 0.3061 3.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1132 -108.9818 -119.5029 -0.6700 1.0073 -2.9041

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