GENERAL INFO

Title: 000199088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119015
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: -2295.18217695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0223 1.2491 -1.2389 3.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1412 -106.0938 -126.2841 8.2887 0.0253 5.8812

JOB |

Energies

Energy Value Units
SCF Done: -2295.18220856 Eh
Zero-point correction 0.188861 Eh
Thermal correction to Energy 0.208591 Eh
Thermal correction to Enthalpy 0.209535 Eh
Thermal correction to Gibbs Free Energy 0.134286 Eh
Sum of electronic and zero-point Energies -2294.993348 Eh
Sum of electronic and thermal Energies -2294.973617 Eh
Sum of electronic and thermal Enthalpies -2294.972673 Eh
Sum of electronic and thermal Free Energies -2295.047922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8683 -1.3181 -1.5009 3.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8061 -102.2146 -127.9608 4.7067 2.1538 2.7717

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