GENERAL INFO

Title: 000243777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrO3
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: -585.458802297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6089 -2.0582 0.0166 5.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0089 -82.7440 -84.4028 2.1114 0.0060 -0.0133

JOB |

Energies

Energy Value Units
SCF Done: -585.458842324 Eh
Zero-point correction 0.139657 Eh
Thermal correction to Energy 0.151356 Eh
Thermal correction to Enthalpy 0.152300 Eh
Thermal correction to Gibbs Free Energy 0.098607 Eh
Sum of electronic and zero-point Energies -585.319185 Eh
Sum of electronic and thermal Energies -585.307487 Eh
Sum of electronic and thermal Enthalpies -585.306542 Eh
Sum of electronic and thermal Free Energies -585.360235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3826 -2.5924 0.0142 5.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1872 -84.1013 -84.4033 1.0735 0.0067 0.0021

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