GENERAL INFO

Title: 000118265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 3 N 1 O 3 P 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: -2468.02118239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7654 -1.1825 5.1806 5.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2550 -142.2659 -152.6171 -0.7399 6.6545 4.2045

JOB |

Energies

Energy Value Units
SCF Done: -2468.02124944 Eh
Zero-point correction 0.274241 Eh
Thermal correction to Energy 0.298512 Eh
Thermal correction to Enthalpy 0.299456 Eh
Thermal correction to Gibbs Free Energy 0.215177 Eh
Sum of electronic and zero-point Energies -2467.747009 Eh
Sum of electronic and thermal Energies -2467.722738 Eh
Sum of electronic and thermal Enthalpies -2467.721794 Eh
Sum of electronic and thermal Free Energies -2467.806073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8284 0.0607 4.8334 5.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3496 -141.1093 -154.6888 -0.3241 6.6179 2.4742

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