GENERAL INFO

Title: 000241660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N3OP
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: -894.239737973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9443 -0.0638 -1.2767 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7103 -77.2463 -94.2035 0.8291 4.6738 -1.5306

JOB |

Energies

Energy Value Units
SCF Done: -894.239615418 Eh
Zero-point correction 0.239556 Eh
Thermal correction to Energy 0.254340 Eh
Thermal correction to Enthalpy 0.255285 Eh
Thermal correction to Gibbs Free Energy 0.194738 Eh
Sum of electronic and zero-point Energies -894.000059 Eh
Sum of electronic and thermal Energies -893.985275 Eh
Sum of electronic and thermal Enthalpies -893.984331 Eh
Sum of electronic and thermal Free Energies -894.044878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8427 0.0254 -1.3464 1.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9668 -77.1473 -95.2149 0.1342 3.1382 0.1762

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