GENERAL INFO

Title: 000117280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 4
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: -440.050182947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0580 1.4230 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2809 -136.8734 -109.9051 -4.4379 0.1706 1.0321

JOB |

Energies

Energy Value Units
SCF Done: -440.050215079 Eh
Zero-point correction 0.171656 Eh
Thermal correction to Energy 0.187369 Eh
Thermal correction to Enthalpy 0.188314 Eh
Thermal correction to Gibbs Free Energy 0.121568 Eh
Sum of electronic and zero-point Energies -439.878559 Eh
Sum of electronic and thermal Energies -439.862846 Eh
Sum of electronic and thermal Enthalpies -439.861902 Eh
Sum of electronic and thermal Free Energies -439.928647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0148 1.4241 1.4241

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9665 -136.2358 -108.4266 -5.4682 -0.0688 -0.2330

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