GENERAL INFO

Title: 000115869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 6 O 1 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: -1330.14582706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2339 7.2044 -0.2131 7.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0648 -153.9920 -145.6623 -2.2318 -2.2844 7.4303

JOB |

Energies

Energy Value Units
SCF Done: -1330.14572916 Eh
Zero-point correction 0.393404 Eh
Thermal correction to Energy 0.419690 Eh
Thermal correction to Enthalpy 0.420634 Eh
Thermal correction to Gibbs Free Energy 0.338184 Eh
Sum of electronic and zero-point Energies -1329.752325 Eh
Sum of electronic and thermal Energies -1329.726039 Eh
Sum of electronic and thermal Enthalpies -1329.725095 Eh
Sum of electronic and thermal Free Energies -1329.807546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 -6.9003 2.0863 7.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2177 -160.8055 -142.3307 -0.1213 2.9523 -2.3016

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