GENERAL INFO

Title: 000138594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -285.104419395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6245 0.4647 0.5406 2.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3228 -55.1514 -56.4079 -0.1289 -1.1984 -0.8332

JOB |

Energies

Energy Value Units
SCF Done: -285.104406574 Eh
Zero-point correction 0.140482 Eh
Thermal correction to Energy 0.147193 Eh
Thermal correction to Enthalpy 0.148138 Eh
Thermal correction to Gibbs Free Energy 0.108386 Eh
Sum of electronic and zero-point Energies -284.963925 Eh
Sum of electronic and thermal Energies -284.957213 Eh
Sum of electronic and thermal Enthalpies -284.956269 Eh
Sum of electronic and thermal Free Energies -284.996020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6554 0.3158 -0.4975 2.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2530 -55.1590 -56.4728 0.9082 -1.8447 0.8767

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