GENERAL INFO

Title: 000064464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 4 O 2 P 1
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: -1295.89855570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3882 -1.8130 3.3098 4.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6919 -127.9945 -148.1805 0.2273 5.5631 -2.6719

JOB |

Energies

Energy Value Units
SCF Done: -1295.89837792 Eh
Zero-point correction 0.393869 Eh
Thermal correction to Energy 0.415247 Eh
Thermal correction to Enthalpy 0.416191 Eh
Thermal correction to Gibbs Free Energy 0.342052 Eh
Sum of electronic and zero-point Energies -1295.504509 Eh
Sum of electronic and thermal Energies -1295.483131 Eh
Sum of electronic and thermal Enthalpies -1295.482187 Eh
Sum of electronic and thermal Free Energies -1295.556326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3031 -2.2409 -3.0736 4.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2142 -127.8804 -148.1754 -0.2386 5.0674 0.0211

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