GENERAL INFO

Title: 000074388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 F 1 O 1 P 1 S 2
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: -2160.33801109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2647 1.2161 -1.9352 2.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2775 -124.0842 -126.2609 -9.2805 -4.0244 9.3073

JOB |

Energies

Energy Value Units
SCF Done: -2160.33793308 Eh
Zero-point correction 0.209486 Eh
Thermal correction to Energy 0.227973 Eh
Thermal correction to Enthalpy 0.228917 Eh
Thermal correction to Gibbs Free Energy 0.159186 Eh
Sum of electronic and zero-point Energies -2160.128447 Eh
Sum of electronic and thermal Energies -2160.109960 Eh
Sum of electronic and thermal Enthalpies -2160.109016 Eh
Sum of electronic and thermal Free Energies -2160.178747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1639 -1.3263 -1.9273 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2150 -121.4325 -126.3076 -8.8553 3.6929 -9.4164

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