GENERAL INFO

Title: 000094383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 3 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: -917.356857435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9419 0.8187 -0.0023 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8832 -110.0744 -134.7111 0.9581 3.6650 13.4296

JOB |

Energies

Energy Value Units
SCF Done: -917.356729471 Eh
Zero-point correction 0.184267 Eh
Thermal correction to Energy 0.202127 Eh
Thermal correction to Enthalpy 0.203072 Eh
Thermal correction to Gibbs Free Energy 0.129575 Eh
Sum of electronic and zero-point Energies -917.172463 Eh
Sum of electronic and thermal Energies -917.154602 Eh
Sum of electronic and thermal Enthalpies -917.153658 Eh
Sum of electronic and thermal Free Energies -917.227154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8422 0.9716 0.3183 2.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9814 -114.8509 -129.2414 -1.7094 5.1761 17.1295

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