GENERAL INFO

Title: 000111431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 Br 2 Cl 3 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: -2478.99151175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8758 5.3930 1.1150 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4975 -180.1210 -179.0806 2.5519 4.0437 -3.7039

JOB |

Energies

Energy Value Units
SCF Done: -2478.99141694 Eh
Zero-point correction 0.304962 Eh
Thermal correction to Energy 0.331913 Eh
Thermal correction to Enthalpy 0.332857 Eh
Thermal correction to Gibbs Free Energy 0.239097 Eh
Sum of electronic and zero-point Energies -2478.686455 Eh
Sum of electronic and thermal Energies -2478.659504 Eh
Sum of electronic and thermal Enthalpies -2478.658560 Eh
Sum of electronic and thermal Free Energies -2478.752320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6148 -5.5852 0.2434 5.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3029 -183.5168 -177.8695 -1.2770 -0.9622 5.6222

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