GENERAL INFO

Title: 000140056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74000
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: -323.137558358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5995 -0.1094 1.0449 3.7497

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2113 -57.2790 -63.9421 -0.0420 4.2630 -1.9035

JOB |

Energies

Energy Value Units
SCF Done: -323.137566759 Eh
Zero-point correction 0.144200 Eh
Thermal correction to Energy 0.152768 Eh
Thermal correction to Enthalpy 0.153712 Eh
Thermal correction to Gibbs Free Energy 0.109590 Eh
Sum of electronic and zero-point Energies -322.993366 Eh
Sum of electronic and thermal Energies -322.984799 Eh
Sum of electronic and thermal Enthalpies -322.983854 Eh
Sum of electronic and thermal Free Energies -323.027977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6448 -0.2447 0.8475 3.7500

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1067 -57.1858 -63.5245 -0.3719 2.7821 -1.5508

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