GENERAL INFO

Title: 000281200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27N2O4P
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: -1223.89323685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0756 -2.5906 4.7784 5.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8113 -119.1020 -132.8209 1.4194 -7.4780 -3.5740

JOB |

Energies

Energy Value Units
SCF Done: -1223.89320062 Eh
Zero-point correction 0.389975 Eh
Thermal correction to Energy 0.415132 Eh
Thermal correction to Enthalpy 0.416076 Eh
Thermal correction to Gibbs Free Energy 0.331084 Eh
Sum of electronic and zero-point Energies -1223.503225 Eh
Sum of electronic and thermal Energies -1223.478068 Eh
Sum of electronic and thermal Enthalpies -1223.477124 Eh
Sum of electronic and thermal Free Energies -1223.562117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2530 2.1045 -4.9704 5.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7691 -120.3279 -133.7183 -0.2828 6.9669 -3.4868

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