GENERAL INFO

Title: 000102381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -2295.18073382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3360 1.9754 -2.0950 4.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5916 -107.5007 -123.9365 -8.7628 -9.0200 -4.2120

JOB |

Energies

Energy Value Units
SCF Done: -2295.18069828 Eh
Zero-point correction 0.189774 Eh
Thermal correction to Energy 0.209319 Eh
Thermal correction to Enthalpy 0.210263 Eh
Thermal correction to Gibbs Free Energy 0.135244 Eh
Sum of electronic and zero-point Energies -2294.990924 Eh
Sum of electronic and thermal Energies -2294.971379 Eh
Sum of electronic and thermal Enthalpies -2294.970435 Eh
Sum of electronic and thermal Free Energies -2295.045454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7485 0.9845 -2.0977 4.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9865 -102.8876 -123.1506 -2.1258 -11.2788 2.7399

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