GENERAL INFO

Title: 000256295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrO3
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: -624.755620821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5655 1.5284 -0.4652 2.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1057 -95.9718 -92.8826 1.8578 4.0697 0.4771

JOB |

Energies

Energy Value Units
SCF Done: -624.755620861 Eh
Zero-point correction 0.167445 Eh
Thermal correction to Energy 0.180868 Eh
Thermal correction to Enthalpy 0.181812 Eh
Thermal correction to Gibbs Free Energy 0.124106 Eh
Sum of electronic and zero-point Energies -624.588176 Eh
Sum of electronic and thermal Energies -624.574753 Eh
Sum of electronic and thermal Enthalpies -624.573809 Eh
Sum of electronic and thermal Free Energies -624.631515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5650 -0.0718 1.5963 2.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8666 -92.9043 -95.8801 -3.4114 -1.3592 -1.0351

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