GENERAL INFO

Title: 000201113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 2 O 6 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1448.19428371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2956 12.4346 4.0720 20.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6767 -66.2380 -135.1382 30.6504 5.7036 -6.3420

JOB |

Energies

Energy Value Units
SCF Done: -1448.19416013 Eh
Zero-point correction 0.378139 Eh
Thermal correction to Energy 0.403724 Eh
Thermal correction to Enthalpy 0.404668 Eh
Thermal correction to Gibbs Free Energy 0.319043 Eh
Sum of electronic and zero-point Energies -1447.816021 Eh
Sum of electronic and thermal Energies -1447.790436 Eh
Sum of electronic and thermal Enthalpies -1447.789492 Eh
Sum of electronic and thermal Free Energies -1447.875117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.7841 -5.7116 -3.7157 19.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5896 -90.6530 -137.6219 -42.1079 -8.3362 -2.7253

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