GENERAL INFO

Title: 000261613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21N2O5P
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: -1295.36220312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3297 7.8700 -0.7674 10.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4872 -137.1018 -126.7029 14.1323 -2.4539 0.4277

JOB |

Energies

Energy Value Units
SCF Done: -1295.36208262 Eh
Zero-point correction 0.333917 Eh
Thermal correction to Energy 0.353863 Eh
Thermal correction to Enthalpy 0.354807 Eh
Thermal correction to Gibbs Free Energy 0.284413 Eh
Sum of electronic and zero-point Energies -1295.028166 Eh
Sum of electronic and thermal Energies -1295.008219 Eh
Sum of electronic and thermal Enthalpies -1295.007275 Eh
Sum of electronic and thermal Free Energies -1295.077670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1246 -8.0674 0.0803 10.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3327 -136.8910 -126.7602 -13.7337 0.9574 -0.6960

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