GENERAL INFO

Title: 000296110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2O2
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: -524.352123014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3269 -2.2877 0.8596 2.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0066 -99.5048 -94.8215 -5.1063 -0.2580 -6.5881

JOB |

Energies

Energy Value Units
SCF Done: -524.352136321 Eh
Zero-point correction 0.149071 Eh
Thermal correction to Energy 0.161944 Eh
Thermal correction to Enthalpy 0.162888 Eh
Thermal correction to Gibbs Free Energy 0.105868 Eh
Sum of electronic and zero-point Energies -524.203065 Eh
Sum of electronic and thermal Energies -524.190193 Eh
Sum of electronic and thermal Enthalpies -524.189248 Eh
Sum of electronic and thermal Free Energies -524.246268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3459 -1.9945 1.3946 2.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1105 -101.3988 -91.6272 -8.0363 2.9120 -4.4813

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