GENERAL INFO

Title: 000133921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -586.668208799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4743 3.5839 -0.0906 4.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2525 -89.6224 -76.6201 -2.0892 0.0343 0.2815

JOB |

Energies

Energy Value Units
SCF Done: -586.668176832 Eh
Zero-point correction 0.160652 Eh
Thermal correction to Energy 0.172820 Eh
Thermal correction to Enthalpy 0.173765 Eh
Thermal correction to Gibbs Free Energy 0.118610 Eh
Sum of electronic and zero-point Energies -586.507525 Eh
Sum of electronic and thermal Energies -586.495356 Eh
Sum of electronic and thermal Enthalpies -586.494412 Eh
Sum of electronic and thermal Free Energies -586.549567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7865 -3.3479 0.0447 4.3561

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1151 -88.9090 -76.6151 5.2358 -0.0615 0.1167

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