GENERAL INFO

Title: 000284455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Br2O2P
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: -980.226932019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7234 2.0146 -2.0659 2.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5236 -120.2329 -125.6212 1.0859 12.5085 7.1329

JOB |

Energies

Energy Value Units
SCF Done: -980.226832476 Eh
Zero-point correction 0.176020 Eh
Thermal correction to Energy 0.192816 Eh
Thermal correction to Enthalpy 0.193760 Eh
Thermal correction to Gibbs Free Energy 0.128911 Eh
Sum of electronic and zero-point Energies -980.050812 Eh
Sum of electronic and thermal Energies -980.034016 Eh
Sum of electronic and thermal Enthalpies -980.033072 Eh
Sum of electronic and thermal Free Energies -980.097922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0205 1.5489 -2.3248 2.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7039 -121.6891 -125.4746 13.6401 -4.4313 7.0860

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