GENERAL INFO

Title: 000122687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 7 O 8 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: -1948.37762260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9636 -1.4271 1.1718 4.3726

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1260 -208.7132 -211.3943 -18.5241 -45.0587 0.7769

JOB |

Energies

Energy Value Units
SCF Done: -1948.37755768 Eh
Zero-point correction 0.427716 Eh
Thermal correction to Energy 0.459164 Eh
Thermal correction to Enthalpy 0.460108 Eh
Thermal correction to Gibbs Free Energy 0.362702 Eh
Sum of electronic and zero-point Energies -1947.949841 Eh
Sum of electronic and thermal Energies -1947.918394 Eh
Sum of electronic and thermal Enthalpies -1947.917449 Eh
Sum of electronic and thermal Free Energies -1948.014856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7347 1.9060 1.2426 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0323 -201.4406 -211.7182 -29.0489 43.2949 -6.4807

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