GENERAL INFO

Title: 000022043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13913
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: -511.552731996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7386 -1.6738 0.0002 2.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0769 -78.6993 -81.5304 7.2841 -0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -511.552714770 Eh
Zero-point correction 0.157619 Eh
Thermal correction to Energy 0.169539 Eh
Thermal correction to Enthalpy 0.170483 Eh
Thermal correction to Gibbs Free Energy 0.117299 Eh
Sum of electronic and zero-point Energies -511.395095 Eh
Sum of electronic and thermal Energies -511.383176 Eh
Sum of electronic and thermal Enthalpies -511.382231 Eh
Sum of electronic and thermal Free Energies -511.435416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6477 -1.7632 0.0000 2.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4915 -78.4353 -81.5297 9.1024 -0.0001 0.0002

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