GENERAL INFO

Title: 000215786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N5O2P
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: -1271.42263872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5059 0.6386 0.1844 4.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8593 -131.3696 -124.2258 -9.3954 -0.3061 0.8352

JOB |

Energies

Energy Value Units
SCF Done: -1271.42254019 Eh
Zero-point correction 0.328405 Eh
Thermal correction to Energy 0.349590 Eh
Thermal correction to Enthalpy 0.350534 Eh
Thermal correction to Gibbs Free Energy 0.274945 Eh
Sum of electronic and zero-point Energies -1271.094135 Eh
Sum of electronic and thermal Energies -1271.072950 Eh
Sum of electronic and thermal Enthalpies -1271.072006 Eh
Sum of electronic and thermal Free Energies -1271.147596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4119 -0.7537 0.8462 4.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8954 -129.2601 -128.6137 6.3311 5.3622 -4.6437

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