GENERAL INFO

Title: 000234998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br
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: -361.230590290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8223 -1.4182 1.9264 2.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8097 -73.9630 -66.4232 -1.8688 5.2239 4.5783

JOB |

Energies

Energy Value Units
SCF Done: -361.230595559 Eh
Zero-point correction 0.149917 Eh
Thermal correction to Energy 0.159215 Eh
Thermal correction to Enthalpy 0.160159 Eh
Thermal correction to Gibbs Free Energy 0.113387 Eh
Sum of electronic and zero-point Energies -361.080678 Eh
Sum of electronic and thermal Energies -361.071381 Eh
Sum of electronic and thermal Enthalpies -361.070436 Eh
Sum of electronic and thermal Free Energies -361.117209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9188 1.2769 1.0420 2.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6066 -60.9366 -71.3625 2.7327 3.2549 -0.7406

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