GENERAL INFO

Title: 000267866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClNO4P
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: -1813.52133294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3563 2.8091 -4.7170 5.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1463 -157.6266 -161.7153 2.6807 3.6049 5.9092

JOB |

Energies

Energy Value Units
SCF Done: -1813.52126360 Eh
Zero-point correction 0.306890 Eh
Thermal correction to Energy 0.330871 Eh
Thermal correction to Enthalpy 0.331816 Eh
Thermal correction to Gibbs Free Energy 0.249310 Eh
Sum of electronic and zero-point Energies -1813.214373 Eh
Sum of electronic and thermal Energies -1813.190392 Eh
Sum of electronic and thermal Enthalpies -1813.189448 Eh
Sum of electronic and thermal Free Energies -1813.271954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3499 4.2468 3.4797 5.5015

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4035 -164.2140 -157.4008 -2.9412 2.9434 -6.7532

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