GENERAL INFO

Title: 000163865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 Br 6 O 4 P 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: -1191.22715707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9349 0.3086 -0.0317 2.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1749 -193.2306 -232.5638 4.0656 0.7357 4.1429

JOB |

Energies

Energy Value Units
SCF Done: -1191.22704417 Eh
Zero-point correction 0.323642 Eh
Thermal correction to Energy 0.352792 Eh
Thermal correction to Enthalpy 0.353736 Eh
Thermal correction to Gibbs Free Energy 0.253646 Eh
Sum of electronic and zero-point Energies -1190.903402 Eh
Sum of electronic and thermal Energies -1190.874252 Eh
Sum of electronic and thermal Enthalpies -1190.873308 Eh
Sum of electronic and thermal Free Energies -1190.973398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7296 -1.0952 0.2445 2.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0356 -199.2826 -228.1821 1.8209 10.8301 8.5087

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