GENERAL INFO

Title: 000296111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186471
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: -524.351295592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8023 1.2687 3.7291 4.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0571 -101.1819 -95.1562 -6.9522 8.8740 -0.2850

JOB |

Energies

Energy Value Units
SCF Done: -524.351313818 Eh
Zero-point correction 0.148751 Eh
Thermal correction to Energy 0.161788 Eh
Thermal correction to Enthalpy 0.162732 Eh
Thermal correction to Gibbs Free Energy 0.104464 Eh
Sum of electronic and zero-point Energies -524.202563 Eh
Sum of electronic and thermal Energies -524.189526 Eh
Sum of electronic and thermal Enthalpies -524.188582 Eh
Sum of electronic and thermal Free Energies -524.246850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3573 1.3218 3.5460 4.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6787 -95.1173 -90.0446 8.5692 -1.9982 -4.6774

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