GENERAL INFO

Title: 000077602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -2330.85623976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2209 -1.1110 -3.4533 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5180 -116.5851 -123.8761 0.0048 -9.3136 -6.0923

JOB |

Energies

Energy Value Units
SCF Done: -2330.85623327 Eh
Zero-point correction 0.150560 Eh
Thermal correction to Energy 0.169277 Eh
Thermal correction to Enthalpy 0.170222 Eh
Thermal correction to Gibbs Free Energy 0.099969 Eh
Sum of electronic and zero-point Energies -2330.705673 Eh
Sum of electronic and thermal Energies -2330.686956 Eh
Sum of electronic and thermal Enthalpies -2330.686012 Eh
Sum of electronic and thermal Free Energies -2330.756264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4843 1.9898 2.8215 4.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1461 -122.5300 -118.7448 3.1494 7.8664 -8.0108

Report data Creative Commons License
This HTML file Creative Commons License