GENERAL INFO

Title: 000184418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 O 3
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: -624.747977575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1945 4.6426 0.5897 5.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0182 -93.3849 -91.8952 3.2367 -1.5280 -3.1393

JOB |

Energies

Energy Value Units
SCF Done: -624.748009837 Eh
Zero-point correction 0.167983 Eh
Thermal correction to Energy 0.181198 Eh
Thermal correction to Enthalpy 0.182142 Eh
Thermal correction to Gibbs Free Energy 0.125162 Eh
Sum of electronic and zero-point Energies -624.580027 Eh
Sum of electronic and thermal Energies -624.566812 Eh
Sum of electronic and thermal Enthalpies -624.565868 Eh
Sum of electronic and thermal Free Energies -624.622848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3619 2.7731 0.0437 5.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9765 -88.2929 -91.6978 2.6746 0.1692 -2.8525

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