GENERAL INFO

Title: 000230519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2O3
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: -638.687772209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5785 -0.9897 -1.0865 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2560 -108.2263 -107.0586 -1.9226 -1.1112 1.6353

JOB |

Energies

Energy Value Units
SCF Done: -638.687725090 Eh
Zero-point correction 0.179709 Eh
Thermal correction to Energy 0.194079 Eh
Thermal correction to Enthalpy 0.195024 Eh
Thermal correction to Gibbs Free Energy 0.136056 Eh
Sum of electronic and zero-point Energies -638.508016 Eh
Sum of electronic and thermal Energies -638.493646 Eh
Sum of electronic and thermal Enthalpies -638.492701 Eh
Sum of electronic and thermal Free Energies -638.551669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5718 -0.8593 1.2070 2.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9512 -107.8989 -106.7490 3.6814 -2.5286 -1.9304

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