GENERAL INFO

Title: 000170292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 Cl 1 N 2 O 4 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: -1488.20115455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7997 3.2261 2.1723 4.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6977 -112.2688 -97.9205 -12.6303 6.5602 -1.8066

JOB |

Energies

Energy Value Units
SCF Done: -1488.20118240 Eh
Zero-point correction 0.263705 Eh
Thermal correction to Energy 0.283659 Eh
Thermal correction to Enthalpy 0.284603 Eh
Thermal correction to Gibbs Free Energy 0.210038 Eh
Sum of electronic and zero-point Energies -1487.937478 Eh
Sum of electronic and thermal Energies -1487.917523 Eh
Sum of electronic and thermal Enthalpies -1487.916579 Eh
Sum of electronic and thermal Free Energies -1487.991145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8621 -3.5041 -1.6186 4.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7923 -112.8978 -97.4879 12.3955 -7.9219 0.7626

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