GENERAL INFO

Title: 000268581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2O2P
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: -1146.05296326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1803 -0.4846 -2.9314 3.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0549 -112.6249 -122.1498 -1.2464 2.7480 0.1703

JOB |

Energies

Energy Value Units
SCF Done: -1146.05288837 Eh
Zero-point correction 0.324427 Eh
Thermal correction to Energy 0.345749 Eh
Thermal correction to Enthalpy 0.346693 Eh
Thermal correction to Gibbs Free Energy 0.273276 Eh
Sum of electronic and zero-point Energies -1145.728462 Eh
Sum of electronic and thermal Energies -1145.707140 Eh
Sum of electronic and thermal Enthalpies -1145.706196 Eh
Sum of electronic and thermal Free Energies -1145.779612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1687 0.0676 2.9787 3.6851

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0083 -111.7519 -120.8935 2.2111 -2.9125 -1.5950

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