GENERAL INFO

Title: 000248356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Br2O3
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: -599.455217411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2034 1.1546 0.1944 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7217 -92.4817 -106.9522 -0.4723 -3.9438 3.3510

JOB |

Energies

Energy Value Units
SCF Done: -599.455252410 Eh
Zero-point correction 0.150551 Eh
Thermal correction to Energy 0.165245 Eh
Thermal correction to Enthalpy 0.166189 Eh
Thermal correction to Gibbs Free Energy 0.104645 Eh
Sum of electronic and zero-point Energies -599.304701 Eh
Sum of electronic and thermal Energies -599.290007 Eh
Sum of electronic and thermal Enthalpies -599.289063 Eh
Sum of electronic and thermal Free Energies -599.350607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1320 -1.2943 -0.0635 2.4949

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4356 -90.9738 -107.1706 -1.7677 4.2811 2.1749

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