GENERAL INFO

Title: 000153171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 4 N 1 O 3 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: -910.285098917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2585 -1.7214 3.6588 4.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0795 -145.8858 -135.2665 -3.9718 14.8184 -15.3225

JOB |

Energies

Energy Value Units
SCF Done: -910.285092177 Eh
Zero-point correction 0.186948 Eh
Thermal correction to Energy 0.207351 Eh
Thermal correction to Enthalpy 0.208295 Eh
Thermal correction to Gibbs Free Energy 0.129783 Eh
Sum of electronic and zero-point Energies -910.098144 Eh
Sum of electronic and thermal Energies -910.077741 Eh
Sum of electronic and thermal Enthalpies -910.076797 Eh
Sum of electronic and thermal Free Energies -910.155309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0839 1.6162 3.7145 4.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4277 -143.8795 -132.4932 -2.4624 -13.4847 18.8257

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