GENERAL INFO

Title: 000170023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 I 1 O 2 P 1 S 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: -2321.49170349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2776 0.6064 2.7611 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4317 -143.2200 -160.9802 1.5974 -3.0361 6.9669

JOB |

Energies

Energy Value Units
SCF Done: -2321.49168150 Eh
Zero-point correction 0.196232 Eh
Thermal correction to Energy 0.217551 Eh
Thermal correction to Enthalpy 0.218495 Eh
Thermal correction to Gibbs Free Energy 0.140551 Eh
Sum of electronic and zero-point Energies -2321.295450 Eh
Sum of electronic and thermal Energies -2321.274130 Eh
Sum of electronic and thermal Enthalpies -2321.273186 Eh
Sum of electronic and thermal Free Energies -2321.351130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0155 -1.7810 -0.9559 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6569 -148.7766 -156.3841 4.9051 1.6640 -10.6101

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