GENERAL INFO

Title: 000186474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Br 1 Cl 1 O 2 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: -2227.58968480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8515 -0.2652 -2.0015 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1966 -139.8796 -161.1724 -7.6424 4.1047 5.1271

JOB |

Energies

Energy Value Units
SCF Done: -2227.58965616 Eh
Zero-point correction 0.266293 Eh
Thermal correction to Energy 0.289970 Eh
Thermal correction to Enthalpy 0.290914 Eh
Thermal correction to Gibbs Free Energy 0.207905 Eh
Sum of electronic and zero-point Energies -2227.323364 Eh
Sum of electronic and thermal Energies -2227.299686 Eh
Sum of electronic and thermal Enthalpies -2227.298742 Eh
Sum of electronic and thermal Free Energies -2227.381751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8643 0.6164 1.9102 2.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6501 -138.0456 -161.7956 5.7617 -7.1747 -1.6648

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