GENERAL INFO

Title: 000093695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Br 4 O 1
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: -519.960561938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 -2.0472 -1.9153 2.8215

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5838 -138.2512 -132.4401 10.3860 3.0288 5.9582

JOB |

Energies

Energy Value Units
SCF Done: -519.960472987 Eh
Zero-point correction 0.263162 Eh
Thermal correction to Energy 0.283561 Eh
Thermal correction to Enthalpy 0.284505 Eh
Thermal correction to Gibbs Free Energy 0.205502 Eh
Sum of electronic and zero-point Energies -519.697311 Eh
Sum of electronic and thermal Energies -519.676912 Eh
Sum of electronic and thermal Enthalpies -519.675968 Eh
Sum of electronic and thermal Free Energies -519.754971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0740 -1.1070 -2.5946 2.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6766 -140.0341 -126.7411 9.5042 8.4546 3.5140

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