GENERAL INFO

Title: 000286139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24NO3P
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: -1092.27706271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2397 -1.1734 -4.2071 4.3742

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1094 -107.9833 -120.9929 0.6586 6.2234 0.5386

JOB |

Energies

Energy Value Units
SCF Done: -1092.27707456 Eh
Zero-point correction 0.351110 Eh
Thermal correction to Energy 0.370375 Eh
Thermal correction to Enthalpy 0.371319 Eh
Thermal correction to Gibbs Free Energy 0.301365 Eh
Sum of electronic and zero-point Energies -1091.925964 Eh
Sum of electronic and thermal Energies -1091.906700 Eh
Sum of electronic and thermal Enthalpies -1091.905755 Eh
Sum of electronic and thermal Free Energies -1091.975710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8453 1.2094 -4.1179 4.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1337 -108.2321 -118.8590 0.2530 -8.5676 0.0651

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