GENERAL INFO

Title: 000265429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N2O5P
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: -1292.98295475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0457 -6.6431 1.9969 9.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0290 -129.7039 -123.3641 -12.8833 0.1112 1.3943

JOB |

Energies

Energy Value Units
SCF Done: -1292.98295376 Eh
Zero-point correction 0.285097 Eh
Thermal correction to Energy 0.305644 Eh
Thermal correction to Enthalpy 0.306588 Eh
Thermal correction to Gibbs Free Energy 0.233067 Eh
Sum of electronic and zero-point Energies -1292.697857 Eh
Sum of electronic and thermal Energies -1292.677310 Eh
Sum of electronic and thermal Enthalpies -1292.676366 Eh
Sum of electronic and thermal Free Energies -1292.749887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0048 -6.6687 2.0547 9.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3444 -128.6623 -123.5130 -11.0981 0.1540 1.5638

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