GENERAL INFO

Title: 000104200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1174.44229439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7698 -3.4577 1.3005 5.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3254 -104.7430 -102.3243 -3.8970 -5.4527 0.0281

JOB |

Energies

Energy Value Units
SCF Done: -1174.44228454 Eh
Zero-point correction 0.148653 Eh
Thermal correction to Energy 0.163872 Eh
Thermal correction to Enthalpy 0.164816 Eh
Thermal correction to Gibbs Free Energy 0.102259 Eh
Sum of electronic and zero-point Energies -1174.293632 Eh
Sum of electronic and thermal Energies -1174.278413 Eh
Sum of electronic and thermal Enthalpies -1174.277468 Eh
Sum of electronic and thermal Free Energies -1174.340025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0047 4.5721 -1.7139 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7504 -99.2885 -103.9887 3.6754 5.4189 2.2711

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