GENERAL INFO

Title: 000113627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87507
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: -362.456926526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4895 -0.1579 -1.7364 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4648 -63.6773 -72.2413 2.1941 -6.7090 0.6118

JOB |

Energies

Energy Value Units
SCF Done: -362.456947989 Eh
Zero-point correction 0.171646 Eh
Thermal correction to Energy 0.182150 Eh
Thermal correction to Enthalpy 0.183094 Eh
Thermal correction to Gibbs Free Energy 0.134134 Eh
Sum of electronic and zero-point Energies -362.285302 Eh
Sum of electronic and thermal Energies -362.274798 Eh
Sum of electronic and thermal Enthalpies -362.273854 Eh
Sum of electronic and thermal Free Energies -362.322814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6886 -0.2774 1.3900 3.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3317 -63.5016 -70.0639 -1.6417 -4.5231 -0.0530

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