GENERAL INFO

Title: 000084074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 3 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: -1763.37717613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4720 2.5556 3.1880 6.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8974 -149.8606 -161.8023 19.1698 38.2286 30.4628

JOB |

Energies

Energy Value Units
SCF Done: -1763.37711722 Eh
Zero-point correction 0.350668 Eh
Thermal correction to Energy 0.378483 Eh
Thermal correction to Enthalpy 0.379427 Eh
Thermal correction to Gibbs Free Energy 0.291884 Eh
Sum of electronic and zero-point Energies -1763.026449 Eh
Sum of electronic and thermal Energies -1762.998635 Eh
Sum of electronic and thermal Enthalpies -1762.997690 Eh
Sum of electronic and thermal Free Energies -1763.085233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6871 -0.9817 -1.8397 6.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4450 -168.2622 -182.1473 -33.0040 -27.9362 -2.1713

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