GENERAL INFO

Title: 000156722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 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: -2105.58884786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5596 -0.2595 -2.3873 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8192 -138.6947 -146.6410 0.5196 -5.9095 2.6869

JOB |

Energies

Energy Value Units
SCF Done: -2105.58879536 Eh
Zero-point correction 0.289731 Eh
Thermal correction to Energy 0.311943 Eh
Thermal correction to Enthalpy 0.312887 Eh
Thermal correction to Gibbs Free Energy 0.233702 Eh
Sum of electronic and zero-point Energies -2105.299064 Eh
Sum of electronic and thermal Energies -2105.276852 Eh
Sum of electronic and thermal Enthalpies -2105.275908 Eh
Sum of electronic and thermal Free Energies -2105.355093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 -1.8748 -2.1400 2.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8060 -142.7100 -143.8636 -1.0962 -2.4907 -5.6552

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