GENERAL INFO

Title: 000243396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N3O3P
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: -1352.55271091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8902 1.0744 -1.4937 2.6378

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3105 -133.2414 -144.9525 -4.2339 -24.0379 -7.5061

JOB |

Energies

Energy Value Units
SCF Done: -1352.55279059 Eh
Zero-point correction 0.356251 Eh
Thermal correction to Energy 0.381280 Eh
Thermal correction to Enthalpy 0.382224 Eh
Thermal correction to Gibbs Free Energy 0.298105 Eh
Sum of electronic and zero-point Energies -1352.196540 Eh
Sum of electronic and thermal Energies -1352.171511 Eh
Sum of electronic and thermal Enthalpies -1352.170567 Eh
Sum of electronic and thermal Free Energies -1352.254686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8012 -1.9170 0.2006 2.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4730 -133.2571 -146.1936 -15.2415 19.1981 8.1310

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