GENERAL INFO

Title: 000011121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7446
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: -323.200709001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5109 1.4711 -0.0574 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7387 -60.2055 -66.7262 3.9063 0.1134 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -323.200666585 Eh
Zero-point correction 0.142785 Eh
Thermal correction to Energy 0.152222 Eh
Thermal correction to Enthalpy 0.153166 Eh
Thermal correction to Gibbs Free Energy 0.106606 Eh
Sum of electronic and zero-point Energies -323.057882 Eh
Sum of electronic and thermal Energies -323.048445 Eh
Sum of electronic and thermal Enthalpies -323.047501 Eh
Sum of electronic and thermal Free Energies -323.094061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9732 0.7435 0.0578 2.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7518 -56.5049 -66.7252 -2.3626 0.1571 -0.0561

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