GENERAL INFO

Title: 000244427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2O4P
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: -1296.43501121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2672 -6.5958 3.2870 7.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7125 -138.4831 -127.0319 -3.9872 9.3463 12.2505

JOB |

Energies

Energy Value Units
SCF Done: -1296.43500374 Eh
Zero-point correction 0.339427 Eh
Thermal correction to Energy 0.361582 Eh
Thermal correction to Enthalpy 0.362526 Eh
Thermal correction to Gibbs Free Energy 0.284275 Eh
Sum of electronic and zero-point Energies -1296.095577 Eh
Sum of electronic and thermal Energies -1296.073422 Eh
Sum of electronic and thermal Enthalpies -1296.072478 Eh
Sum of electronic and thermal Free Energies -1296.150729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8960 0.5681 6.2346 7.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3013 -130.8310 -133.5722 1.8894 9.6991 -8.0414

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