GENERAL INFO

Title: 000170077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 2 Cl 1 O 2 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: -1173.26100956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6543 -1.5392 2.9107 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9442 -106.0285 -96.4165 -0.7155 1.5091 2.4856

JOB |

Energies

Energy Value Units
SCF Done: -1173.26101133 Eh
Zero-point correction 0.129566 Eh
Thermal correction to Energy 0.142468 Eh
Thermal correction to Enthalpy 0.143412 Eh
Thermal correction to Gibbs Free Energy 0.086925 Eh
Sum of electronic and zero-point Energies -1173.131445 Eh
Sum of electronic and thermal Energies -1173.118543 Eh
Sum of electronic and thermal Enthalpies -1173.117599 Eh
Sum of electronic and thermal Free Energies -1173.174086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6075 -1.9703 2.6501 3.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6664 -105.8134 -94.9530 -2.0720 3.1903 0.0538

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