GENERAL INFO

Title: 000229496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N2O4P
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: -1298.76484429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1374 -2.4906 -0.6930 4.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2936 -125.5446 -143.1021 -0.1946 7.1031 5.8811

JOB |

Energies

Energy Value Units
SCF Done: -1298.76470808 Eh
Zero-point correction 0.377324 Eh
Thermal correction to Energy 0.404025 Eh
Thermal correction to Enthalpy 0.404969 Eh
Thermal correction to Gibbs Free Energy 0.315456 Eh
Sum of electronic and zero-point Energies -1298.387384 Eh
Sum of electronic and thermal Energies -1298.360683 Eh
Sum of electronic and thermal Enthalpies -1298.359739 Eh
Sum of electronic and thermal Free Energies -1298.449252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4499 3.4418 0.2176 4.8780

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5992 -124.4528 -142.5499 0.1947 -9.8605 2.2431

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