GENERAL INFO

Title: 000075941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 Cl 2 O 2 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: -2171.23096423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4828 -0.2337 -1.5018 2.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1148 -125.7322 -139.6538 2.5794 7.4919 0.3417

JOB |

Energies

Energy Value Units
SCF Done: -2171.23098717 Eh
Zero-point correction 0.172573 Eh
Thermal correction to Energy 0.192066 Eh
Thermal correction to Enthalpy 0.193011 Eh
Thermal correction to Gibbs Free Energy 0.120146 Eh
Sum of electronic and zero-point Energies -2171.058414 Eh
Sum of electronic and thermal Energies -2171.038921 Eh
Sum of electronic and thermal Enthalpies -2171.037977 Eh
Sum of electronic and thermal Free Energies -2171.110841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3751 1.1036 -1.2736 2.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3325 -125.2300 -138.4492 5.5560 -7.3576 2.7744

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