GENERAL INFO

Title: 000221890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130405
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: -625.922113931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3482 0.0590 1.6117 3.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5202 -93.5806 -95.0263 4.7905 -3.0034 -3.1396

JOB |

Energies

Energy Value Units
SCF Done: -625.922109527 Eh
Zero-point correction 0.189950 Eh
Thermal correction to Energy 0.203787 Eh
Thermal correction to Enthalpy 0.204731 Eh
Thermal correction to Gibbs Free Energy 0.144629 Eh
Sum of electronic and zero-point Energies -625.732160 Eh
Sum of electronic and thermal Energies -625.718322 Eh
Sum of electronic and thermal Enthalpies -625.717378 Eh
Sum of electronic and thermal Free Energies -625.777480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2031 1.1646 -1.4815 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4362 -87.1567 -96.5990 -11.2398 -0.9259 -2.9122

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