GENERAL INFO

Title: 000109052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 2 Cl 3 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: -2093.19563668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4446 -0.6071 -0.7814 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5533 -137.8725 -120.2803 2.5837 0.8686 -2.7241

JOB |

Energies

Energy Value Units
SCF Done: -2093.19563802 Eh
Zero-point correction 0.131402 Eh
Thermal correction to Energy 0.148605 Eh
Thermal correction to Enthalpy 0.149550 Eh
Thermal correction to Gibbs Free Energy 0.079847 Eh
Sum of electronic and zero-point Energies -2093.064237 Eh
Sum of electronic and thermal Energies -2093.047033 Eh
Sum of electronic and thermal Enthalpies -2093.046088 Eh
Sum of electronic and thermal Free Energies -2093.115791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4331 0.4977 0.8742 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8499 -137.6079 -120.9056 -2.9746 -2.3927 -4.1347

Report data Creative Commons License
This HTML file Creative Commons License