GENERAL INFO

Title: 000201093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -1251.58946028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2420 -2.1851 0.7261 3.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6545 -129.9710 -133.5255 4.4887 6.2977 -4.6672

JOB |

Energies

Energy Value Units
SCF Done: -1251.58940299 Eh
Zero-point correction 0.341109 Eh
Thermal correction to Energy 0.361335 Eh
Thermal correction to Enthalpy 0.362279 Eh
Thermal correction to Gibbs Free Energy 0.290113 Eh
Sum of electronic and zero-point Energies -1251.248294 Eh
Sum of electronic and thermal Energies -1251.228068 Eh
Sum of electronic and thermal Enthalpies -1251.227124 Eh
Sum of electronic and thermal Free Energies -1251.299290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2179 -2.0875 1.0525 3.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5001 -132.4245 -132.0346 4.9713 4.6347 -5.0051

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