GENERAL INFO

Title: 000012099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6654
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: -323.202920999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5954 0.4131 -1.6880 3.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1723 -58.0176 -65.5991 -3.2442 6.3047 1.8673

JOB |

Energies

Energy Value Units
SCF Done: -323.202919447 Eh
Zero-point correction 0.143902 Eh
Thermal correction to Energy 0.153066 Eh
Thermal correction to Enthalpy 0.154010 Eh
Thermal correction to Gibbs Free Energy 0.106379 Eh
Sum of electronic and zero-point Energies -323.059017 Eh
Sum of electronic and thermal Energies -323.049853 Eh
Sum of electronic and thermal Enthalpies -323.048909 Eh
Sum of electronic and thermal Free Energies -323.096540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8139 0.2325 1.3353 3.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3957 -57.5148 -63.5209 2.1917 4.1625 -1.1327

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