GENERAL INFO

Title: 000074241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -414.482188616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0005 0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6848 -78.6159 -93.4258 -0.0039 0.0450 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -414.482186643 Eh
Zero-point correction 0.187366 Eh
Thermal correction to Energy 0.201765 Eh
Thermal correction to Enthalpy 0.202709 Eh
Thermal correction to Gibbs Free Energy 0.143652 Eh
Sum of electronic and zero-point Energies -414.294821 Eh
Sum of electronic and thermal Energies -414.280422 Eh
Sum of electronic and thermal Enthalpies -414.279477 Eh
Sum of electronic and thermal Free Energies -414.338534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0005 0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6852 -78.6159 -93.4254 0.0001 -0.0226 -0.0001

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