GENERAL INFO

Title: 000131938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 1 O 5 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: -1202.15775933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9509 1.4652 2.1031 2.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1134 -116.3354 -116.3926 2.9635 -0.7558 -5.3270

JOB |

Energies

Energy Value Units
SCF Done: -1202.15762474 Eh
Zero-point correction 0.310555 Eh
Thermal correction to Energy 0.329856 Eh
Thermal correction to Enthalpy 0.330800 Eh
Thermal correction to Gibbs Free Energy 0.260241 Eh
Sum of electronic and zero-point Energies -1201.847070 Eh
Sum of electronic and thermal Energies -1201.827769 Eh
Sum of electronic and thermal Enthalpies -1201.826825 Eh
Sum of electronic and thermal Free Energies -1201.897384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9382 -1.2824 2.2247 2.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8808 -115.5877 -117.2899 3.3820 -0.4038 5.4770

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