GENERAL INFO

Title: 000129488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 3 O 7 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: -1499.86137234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7188 -1.2966 -5.6693 5.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3034 -149.4145 -145.9982 -29.7212 -14.3007 -7.1855

JOB |

Energies

Energy Value Units
SCF Done: -1499.86145252 Eh
Zero-point correction 0.334307 Eh
Thermal correction to Energy 0.357260 Eh
Thermal correction to Enthalpy 0.358204 Eh
Thermal correction to Gibbs Free Energy 0.282653 Eh
Sum of electronic and zero-point Energies -1499.527146 Eh
Sum of electronic and thermal Energies -1499.504192 Eh
Sum of electronic and thermal Enthalpies -1499.503248 Eh
Sum of electronic and thermal Free Energies -1499.578800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7514 2.1929 5.3826 5.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1328 -162.8922 -142.2548 24.9520 8.4577 -4.6144

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