GENERAL INFO

Title: 000140281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Br 1 O 2
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: -511.530643981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4770 -3.6746 0.6536 4.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1124 -75.9830 -82.1226 -6.9555 1.3273 1.9666

JOB |

Energies

Energy Value Units
SCF Done: -511.530657363 Eh
Zero-point correction 0.156316 Eh
Thermal correction to Energy 0.168396 Eh
Thermal correction to Enthalpy 0.169340 Eh
Thermal correction to Gibbs Free Energy 0.115742 Eh
Sum of electronic and zero-point Energies -511.374342 Eh
Sum of electronic and thermal Energies -511.362261 Eh
Sum of electronic and thermal Enthalpies -511.361317 Eh
Sum of electronic and thermal Free Energies -511.414916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7923 3.8513 0.8060 4.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0774 -76.5263 -82.4392 -9.4838 -1.7315 -2.2908

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