GENERAL INFO

Title: 000016422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 Cl 2 O 3 P 1 S 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: -2207.10484578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7824 -0.0589 0.1178 2.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7002 -120.3120 -139.9745 4.8948 0.8808 2.9747

JOB |

Energies

Energy Value Units
SCF Done: -2207.10479815 Eh
Zero-point correction 0.148153 Eh
Thermal correction to Energy 0.166710 Eh
Thermal correction to Enthalpy 0.167654 Eh
Thermal correction to Gibbs Free Energy 0.097452 Eh
Sum of electronic and zero-point Energies -2206.956645 Eh
Sum of electronic and thermal Energies -2206.938088 Eh
Sum of electronic and thermal Enthalpies -2206.937144 Eh
Sum of electronic and thermal Free Energies -2207.007346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7776 -0.1724 -0.1359 2.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9749 -119.1078 -140.3667 -5.0733 -0.7939 0.5776

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