GENERAL INFO

Title: 000038367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 Cl 1 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1911.71895143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0501 2.1080 0.1054 2.3575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0646 -118.6466 -124.4277 7.6397 -16.3486 7.7497

JOB |

Energies

Energy Value Units
SCF Done: -1911.71896565 Eh
Zero-point correction 0.333750 Eh
Thermal correction to Energy 0.356820 Eh
Thermal correction to Enthalpy 0.357764 Eh
Thermal correction to Gibbs Free Energy 0.278765 Eh
Sum of electronic and zero-point Energies -1911.385216 Eh
Sum of electronic and thermal Energies -1911.362146 Eh
Sum of electronic and thermal Enthalpies -1911.361201 Eh
Sum of electronic and thermal Free Energies -1911.440200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1320 1.8326 2.0926 2.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3376 -117.6606 -121.6849 -9.7241 -19.8897 -5.3242

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