GENERAL INFO

Title: 000136374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1
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: -362.445897331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7783 0.0025 -0.3254 2.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4571 -63.3266 -73.4586 0.0132 0.1350 -0.0171

JOB |

Energies

Energy Value Units
SCF Done: -362.445871523 Eh
Zero-point correction 0.171941 Eh
Thermal correction to Energy 0.182288 Eh
Thermal correction to Enthalpy 0.183232 Eh
Thermal correction to Gibbs Free Energy 0.133859 Eh
Sum of electronic and zero-point Energies -362.273931 Eh
Sum of electronic and thermal Energies -362.263584 Eh
Sum of electronic and thermal Enthalpies -362.262640 Eh
Sum of electronic and thermal Free Energies -362.312013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7914 0.0004 -0.1844 2.7975

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7325 -63.3267 -73.4388 -0.0001 0.6471 0.0041

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