GENERAL INFO

Title: 000007666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -323.197977051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7250 -0.0090 -0.2105 2.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9315 -57.7394 -66.1314 -0.0608 2.4750 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -323.197965930 Eh
Zero-point correction 0.145212 Eh
Thermal correction to Energy 0.153830 Eh
Thermal correction to Enthalpy 0.154774 Eh
Thermal correction to Gibbs Free Energy 0.109177 Eh
Sum of electronic and zero-point Energies -323.052754 Eh
Sum of electronic and thermal Energies -323.044136 Eh
Sum of electronic and thermal Enthalpies -323.043192 Eh
Sum of electronic and thermal Free Energies -323.088789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7184 -0.0006 -0.2845 2.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7141 -57.7390 -66.0275 0.0015 -2.5490 0.0017

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