GENERAL INFO

Title: 000081379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50002
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: -586.634275021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4558 -0.1587 -0.2651 3.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5611 -83.0274 -84.3251 -13.7978 4.6889 5.1240

JOB |

Energies

Energy Value Units
SCF Done: -586.634272760 Eh
Zero-point correction 0.159310 Eh
Thermal correction to Energy 0.173077 Eh
Thermal correction to Enthalpy 0.174021 Eh
Thermal correction to Gibbs Free Energy 0.117477 Eh
Sum of electronic and zero-point Energies -586.474963 Eh
Sum of electronic and thermal Energies -586.461195 Eh
Sum of electronic and thermal Enthalpies -586.460251 Eh
Sum of electronic and thermal Free Energies -586.516795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4570 2.4441 -0.1738 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8244 -71.4749 -83.5441 3.2739 -6.1749 -0.9381

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