GENERAL INFO

Title: 000011462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7200
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: -362.445747380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7416 -0.2617 0.0008 2.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2379 -63.6981 -73.6656 -0.4183 -0.0001 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -362.445742627 Eh
Zero-point correction 0.171498 Eh
Thermal correction to Energy 0.181819 Eh
Thermal correction to Enthalpy 0.182763 Eh
Thermal correction to Gibbs Free Energy 0.134315 Eh
Sum of electronic and zero-point Energies -362.274245 Eh
Sum of electronic and thermal Energies -362.263924 Eh
Sum of electronic and thermal Enthalpies -362.262979 Eh
Sum of electronic and thermal Free Energies -362.311428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7478 0.1849 0.0001 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7575 -63.6615 -73.6657 -0.1877 0.0001 -0.0022

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