GENERAL INFO

Title: 000108860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -424.103824120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4370 -0.3996 0.0007 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4095 -98.4428 -91.1235 2.1225 -0.0185 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -424.103777677 Eh
Zero-point correction 0.140651 Eh
Thermal correction to Energy 0.154309 Eh
Thermal correction to Enthalpy 0.155253 Eh
Thermal correction to Gibbs Free Energy 0.096426 Eh
Sum of electronic and zero-point Energies -423.963127 Eh
Sum of electronic and thermal Energies -423.949469 Eh
Sum of electronic and thermal Enthalpies -423.948525 Eh
Sum of electronic and thermal Free Energies -424.007352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4264 -0.4688 0.1128 3.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1922 -98.4236 -91.5714 -2.3719 0.5808 1.8086

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