GENERAL INFO

Title: 000029229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1073.45809003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3303 -1.5854 2.8566 3.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4490 -173.7891 -200.3226 1.9315 0.1409 -8.6538

JOB |

Energies

Energy Value Units
SCF Done: -1073.45798176 Eh
Zero-point correction 0.238520 Eh
Thermal correction to Energy 0.264483 Eh
Thermal correction to Enthalpy 0.265427 Eh
Thermal correction to Gibbs Free Energy 0.170143 Eh
Sum of electronic and zero-point Energies -1073.219462 Eh
Sum of electronic and thermal Energies -1073.193499 Eh
Sum of electronic and thermal Enthalpies -1073.192555 Eh
Sum of electronic and thermal Free Energies -1073.287839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 1.1305 -3.0728 3.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3567 -176.9488 -195.6792 -2.2123 -0.1787 -12.6884

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