GENERAL INFO

Title: 000125011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 N 2 O 10 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: -2319.65733382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9194 -6.8065 2.8106 7.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7957 -207.9834 -202.3554 11.8723 12.7147 -4.7942

JOB |

Energies

Energy Value Units
SCF Done: -2319.65725160 Eh
Zero-point correction 0.348753 Eh
Thermal correction to Energy 0.378599 Eh
Thermal correction to Enthalpy 0.379543 Eh
Thermal correction to Gibbs Free Energy 0.282712 Eh
Sum of electronic and zero-point Energies -2319.308499 Eh
Sum of electronic and thermal Energies -2319.278653 Eh
Sum of electronic and thermal Enthalpies -2319.277709 Eh
Sum of electronic and thermal Free Energies -2319.374540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3002 -6.4074 -2.9534 7.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3742 -211.7114 -200.7371 4.8173 10.4689 9.5955

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