GENERAL INFO

Title: 000127081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 1 N 7 O 15 P 3
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: -3461.49801286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3880 -0.3617 4.4288 11.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.0361 -298.2879 -223.2935 12.0331 -5.8432 1.4425

JOB |

Energies

Energy Value Units
SCF Done: -3461.49793857 Eh
Zero-point correction 0.373576 Eh
Thermal correction to Energy 0.412432 Eh
Thermal correction to Enthalpy 0.413376 Eh
Thermal correction to Gibbs Free Energy 0.302379 Eh
Sum of electronic and zero-point Energies -3461.124363 Eh
Sum of electronic and thermal Energies -3461.085507 Eh
Sum of electronic and thermal Enthalpies -3461.084562 Eh
Sum of electronic and thermal Free Energies -3461.195560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2448 -2.7831 3.8723 11.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9252 -296.3245 -227.3528 4.9850 -4.8875 -16.3271

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