GENERAL INFO

Title: 000129184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 2 O 14 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: -2576.87238050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1099 -4.1247 2.4201 6.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.9184 -186.4557 -214.1723 8.6382 9.4814 -4.0277

JOB |

Energies

Energy Value Units
SCF Done: -2576.87237614 Eh
Zero-point correction 0.331820 Eh
Thermal correction to Energy 0.364112 Eh
Thermal correction to Enthalpy 0.365056 Eh
Thermal correction to Gibbs Free Energy 0.267574 Eh
Sum of electronic and zero-point Energies -2576.540556 Eh
Sum of electronic and thermal Energies -2576.508265 Eh
Sum of electronic and thermal Enthalpies -2576.507320 Eh
Sum of electronic and thermal Free Energies -2576.604802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2632 5.3373 0.7866 6.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6260 -181.9387 -210.8863 5.1246 -12.7804 -6.4947

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