GENERAL INFO

Title: 000068473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43479
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: -362.457328934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0182 0.0001 -0.0518 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6097 -62.1220 -72.8659 -0.0001 -0.1666 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -362.457328906 Eh
Zero-point correction 0.170228 Eh
Thermal correction to Energy 0.181254 Eh
Thermal correction to Enthalpy 0.182198 Eh
Thermal correction to Gibbs Free Energy 0.132667 Eh
Sum of electronic and zero-point Energies -362.287101 Eh
Sum of electronic and thermal Energies -362.276075 Eh
Sum of electronic and thermal Enthalpies -362.275131 Eh
Sum of electronic and thermal Free Energies -362.324662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0180 0.0000 0.0589 2.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3285 -62.1220 -72.8648 -0.0002 0.2276 0.0000

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