GENERAL INFO

Title: 000232497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO3
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: -586.632451616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1889 -0.2915 -1.6797 2.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0424 -91.1926 -84.1518 -3.1107 1.3259 2.1234

JOB |

Energies

Energy Value Units
SCF Done: -586.632436708 Eh
Zero-point correction 0.161528 Eh
Thermal correction to Energy 0.173281 Eh
Thermal correction to Enthalpy 0.174225 Eh
Thermal correction to Gibbs Free Energy 0.121882 Eh
Sum of electronic and zero-point Energies -586.470908 Eh
Sum of electronic and thermal Energies -586.459156 Eh
Sum of electronic and thermal Enthalpies -586.458211 Eh
Sum of electronic and thermal Free Energies -586.510555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6452 0.1263 1.2647 2.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2357 -89.0656 -84.8855 -2.2272 -0.6426 5.1990

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