GENERAL INFO

Title: 000141537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Br 2
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: -300.314243703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1564 0.4807 1.0711 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9362 -77.6912 -73.1619 0.3977 -1.4320 -2.0577

JOB |

Energies

Energy Value Units
SCF Done: -300.314148532 Eh
Zero-point correction 0.175781 Eh
Thermal correction to Energy 0.185686 Eh
Thermal correction to Enthalpy 0.186631 Eh
Thermal correction to Gibbs Free Energy 0.137989 Eh
Sum of electronic and zero-point Energies -300.138367 Eh
Sum of electronic and thermal Energies -300.128462 Eh
Sum of electronic and thermal Enthalpies -300.127518 Eh
Sum of electronic and thermal Free Energies -300.176160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8161 -1.8827 0.7397 4.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8835 -77.0218 -72.3557 2.2125 -0.4366 0.9829

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