GENERAL INFO

Title: 000287991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10Br2
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: -299.073162180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9945 0.4292 -1.2364 3.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0362 -71.9394 -72.4377 0.5668 -1.3384 0.2462

JOB |

Energies

Energy Value Units
SCF Done: -299.073237929 Eh
Zero-point correction 0.152665 Eh
Thermal correction to Energy 0.161903 Eh
Thermal correction to Enthalpy 0.162847 Eh
Thermal correction to Gibbs Free Energy 0.116563 Eh
Sum of electronic and zero-point Energies -298.920573 Eh
Sum of electronic and thermal Energies -298.911335 Eh
Sum of electronic and thermal Enthalpies -298.910391 Eh
Sum of electronic and thermal Free Energies -298.956674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8052 -1.6712 0.1232 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4138 -71.6678 -71.8344 0.5515 -0.1266 -0.0461

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