GENERAL INFO

Title: 000186617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 Cl 2 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: -1884.27434822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9776 2.6867 -3.0598 4.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0481 -126.1343 -123.9708 -3.1571 5.3505 8.4499

JOB |

Energies

Energy Value Units
SCF Done: -1884.27431535 Eh
Zero-point correction 0.150144 Eh
Thermal correction to Energy 0.167706 Eh
Thermal correction to Enthalpy 0.168650 Eh
Thermal correction to Gibbs Free Energy 0.101890 Eh
Sum of electronic and zero-point Energies -1884.124171 Eh
Sum of electronic and thermal Energies -1884.106609 Eh
Sum of electronic and thermal Enthalpies -1884.105665 Eh
Sum of electronic and thermal Free Energies -1884.172426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5249 3.7225 -0.5133 4.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7637 -132.9554 -117.5419 7.1827 -0.1301 3.7461

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