GENERAL INFO

Title: 000284971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br4
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: -440.058572404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1757 -132.8581 -114.3512 -0.0007 0.0025 -12.1214

JOB |

Energies

Energy Value Units
SCF Done: -440.058499018 Eh
Zero-point correction 0.171954 Eh
Thermal correction to Energy 0.187591 Eh
Thermal correction to Enthalpy 0.188535 Eh
Thermal correction to Gibbs Free Energy 0.121836 Eh
Sum of electronic and zero-point Energies -439.886545 Eh
Sum of electronic and thermal Energies -439.870908 Eh
Sum of electronic and thermal Enthalpies -439.869964 Eh
Sum of electronic and thermal Free Energies -439.936663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1737 -136.6087 -110.5967 -0.0001 0.0000 7.9625

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