GENERAL INFO

Title: 000179952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 Cl 6 O 3 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: -4301.81859722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 -3.8936 -0.0491 3.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9101 -192.4557 -213.8610 0.4918 -8.0299 5.5366

JOB |

Energies

Energy Value Units
SCF Done: -4301.81861113 Eh
Zero-point correction 0.225640 Eh
Thermal correction to Energy 0.254751 Eh
Thermal correction to Enthalpy 0.255695 Eh
Thermal correction to Gibbs Free Energy 0.158397 Eh
Sum of electronic and zero-point Energies -4301.592971 Eh
Sum of electronic and thermal Energies -4301.563861 Eh
Sum of electronic and thermal Enthalpies -4301.562916 Eh
Sum of electronic and thermal Free Energies -4301.660214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5590 3.8048 0.6053 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8125 -190.4641 -213.9766 2.1254 8.0200 -2.8740

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