GENERAL INFO

Title: 000225165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrO3
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: -547.451524217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5887 -2.5625 2.0164 3.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5844 -60.3955 -80.4474 5.1321 -5.5054 3.1781

JOB |

Energies

Energy Value Units
SCF Done: -547.451524631 Eh
Zero-point correction 0.133784 Eh
Thermal correction to Energy 0.145205 Eh
Thermal correction to Enthalpy 0.146149 Eh
Thermal correction to Gibbs Free Energy 0.093591 Eh
Sum of electronic and zero-point Energies -547.317741 Eh
Sum of electronic and thermal Energies -547.306320 Eh
Sum of electronic and thermal Enthalpies -547.305375 Eh
Sum of electronic and thermal Free Energies -547.357934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0258 2.6610 1.9739 3.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3951 -59.0998 -78.6341 -2.1268 2.3548 -2.0435

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