GENERAL INFO

Title: 000155649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 2 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: -2389.18138705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8376 -0.8976 2.9156 3.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6850 -138.9828 -155.6736 6.9409 -0.2613 -7.2579

JOB |

Energies

Energy Value Units
SCF Done: -2389.18126510 Eh
Zero-point correction 0.262752 Eh
Thermal correction to Energy 0.285148 Eh
Thermal correction to Enthalpy 0.286092 Eh
Thermal correction to Gibbs Free Energy 0.206154 Eh
Sum of electronic and zero-point Energies -2388.918513 Eh
Sum of electronic and thermal Energies -2388.896117 Eh
Sum of electronic and thermal Enthalpies -2388.895173 Eh
Sum of electronic and thermal Free Energies -2388.975111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2904 -1.5047 -1.5785 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8809 -133.0685 -155.6777 -1.4587 -1.0072 -6.8248

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