GENERAL INFO

Title: 000246108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9Br2ClO4
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: -1059.07978740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3064 1.6280 0.9113 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7943 -104.9187 -115.7307 -0.5360 -6.2987 -1.6940

JOB |

Energies

Energy Value Units
SCF Done: -1059.07986479 Eh
Zero-point correction 0.157311 Eh
Thermal correction to Energy 0.173651 Eh
Thermal correction to Enthalpy 0.174595 Eh
Thermal correction to Gibbs Free Energy 0.105654 Eh
Sum of electronic and zero-point Energies -1058.922553 Eh
Sum of electronic and thermal Energies -1058.906214 Eh
Sum of electronic and thermal Enthalpies -1058.905269 Eh
Sum of electronic and thermal Free Energies -1058.974210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2401 0.3181 -1.9185 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2210 -105.5899 -110.6244 -3.8297 7.7670 2.0422

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