GENERAL INFO

Title: 000244952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N3OP
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: -1051.26469424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2826 0.3333 -1.5144 1.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0067 -103.5632 -120.5168 -0.5495 -0.4050 4.4611

JOB |

Energies

Energy Value Units
SCF Done: -1051.26481611 Eh
Zero-point correction 0.349785 Eh
Thermal correction to Energy 0.370119 Eh
Thermal correction to Enthalpy 0.371063 Eh
Thermal correction to Gibbs Free Energy 0.300141 Eh
Sum of electronic and zero-point Energies -1050.915031 Eh
Sum of electronic and thermal Energies -1050.894697 Eh
Sum of electronic and thermal Enthalpies -1050.893753 Eh
Sum of electronic and thermal Free Energies -1050.964675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3003 0.3128 1.5160 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0031 -103.0542 -120.8445 0.6518 -0.0475 -3.3448

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