GENERAL INFO

Title: 000079351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51425
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: -586.634016998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5654 -1.3465 -0.9226 4.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8058 -87.6462 -87.1631 -7.8602 -3.4569 -7.1197

JOB |

Energies

Energy Value Units
SCF Done: -586.634041508 Eh
Zero-point correction 0.159424 Eh
Thermal correction to Energy 0.173087 Eh
Thermal correction to Enthalpy 0.174031 Eh
Thermal correction to Gibbs Free Energy 0.118007 Eh
Sum of electronic and zero-point Energies -586.474618 Eh
Sum of electronic and thermal Energies -586.460955 Eh
Sum of electronic and thermal Enthalpies -586.460011 Eh
Sum of electronic and thermal Free Energies -586.516035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6974 -3.0977 0.4891 4.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7263 -96.9606 -84.1596 2.0136 1.0575 6.4413

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