GENERAL INFO

Title: 000062576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44231
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: -511.537973774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0863 -0.0107 1.4168 4.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6263 -72.0004 -82.4882 0.0364 3.6933 0.7142

JOB |

Energies

Energy Value Units
SCF Done: -511.537981739 Eh
Zero-point correction 0.157523 Eh
Thermal correction to Energy 0.168474 Eh
Thermal correction to Enthalpy 0.169418 Eh
Thermal correction to Gibbs Free Energy 0.116284 Eh
Sum of electronic and zero-point Energies -511.380459 Eh
Sum of electronic and thermal Energies -511.369508 Eh
Sum of electronic and thermal Enthalpies -511.368564 Eh
Sum of electronic and thermal Free Energies -511.421698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9668 -1.6392 0.5339 4.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2761 -82.6522 -72.7967 -2.1465 0.7139 3.0105

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