GENERAL INFO

Title: 000289522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrO3
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: -625.923729113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3187 -2.3148 -1.0854 3.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6661 -91.0133 -93.6289 10.1284 -4.5181 -2.3699

JOB |

Energies

Energy Value Units
SCF Done: -625.923702792 Eh
Zero-point correction 0.189040 Eh
Thermal correction to Energy 0.203769 Eh
Thermal correction to Enthalpy 0.204713 Eh
Thermal correction to Gibbs Free Energy 0.144551 Eh
Sum of electronic and zero-point Energies -625.734663 Eh
Sum of electronic and thermal Energies -625.719934 Eh
Sum of electronic and thermal Enthalpies -625.718990 Eh
Sum of electronic and thermal Free Energies -625.779152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3955 -2.3622 -0.7733 3.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1617 -92.0999 -91.6416 -4.9293 -7.7946 1.9636

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