GENERAL INFO

Title: 000268441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N2O3P
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: -1104.71288029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4846 -5.9157 0.3336 6.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7653 -116.2510 -110.0104 23.2261 0.9776 -0.1496

JOB |

Energies

Energy Value Units
SCF Done: -1104.71288033 Eh
Zero-point correction 0.273120 Eh
Thermal correction to Energy 0.290768 Eh
Thermal correction to Enthalpy 0.291712 Eh
Thermal correction to Gibbs Free Energy 0.226321 Eh
Sum of electronic and zero-point Energies -1104.439760 Eh
Sum of electronic and thermal Energies -1104.422112 Eh
Sum of electronic and thermal Enthalpies -1104.421168 Eh
Sum of electronic and thermal Free Energies -1104.486560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4832 5.9169 0.3176 6.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8674 -115.0136 -110.0455 21.2917 -1.0575 -0.1245

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