GENERAL INFO

Title: 000279964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl3O5P
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: -2370.32863303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6223 2.4217 -0.3582 4.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2428 -131.6211 -112.9581 6.9817 -8.5129 0.8024

JOB |

Energies

Energy Value Units
SCF Done: -2370.32863353 Eh
Zero-point correction 0.190135 Eh
Thermal correction to Energy 0.211471 Eh
Thermal correction to Enthalpy 0.212416 Eh
Thermal correction to Gibbs Free Energy 0.138152 Eh
Sum of electronic and zero-point Energies -2370.138499 Eh
Sum of electronic and thermal Energies -2370.117162 Eh
Sum of electronic and thermal Enthalpies -2370.116218 Eh
Sum of electronic and thermal Free Energies -2370.190482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1241 -3.0334 -0.3901 4.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2769 -130.0803 -112.4365 8.6111 6.2589 0.8301

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