GENERAL INFO

Title: 000095135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 3 O 6
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: -840.076502631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2710 0.4276 0.4768 2.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8876 -120.7914 -142.1478 3.7483 -5.6899 -6.1791

JOB |

Energies

Energy Value Units
SCF Done: -840.076528890 Eh
Zero-point correction 0.198079 Eh
Thermal correction to Energy 0.219039 Eh
Thermal correction to Enthalpy 0.219983 Eh
Thermal correction to Gibbs Free Energy 0.138286 Eh
Sum of electronic and zero-point Energies -839.878450 Eh
Sum of electronic and thermal Energies -839.857490 Eh
Sum of electronic and thermal Enthalpies -839.856546 Eh
Sum of electronic and thermal Free Energies -839.938243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2615 0.6422 0.2032 2.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9491 -129.4706 -136.9338 -4.1248 -8.3814 11.5094

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