GENERAL INFO

Title: 000287140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24NO4P
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: -1167.39557601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3471 0.4600 4.0272 4.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2764 -103.0633 -121.4187 -1.5778 -4.4060 -1.0991

JOB |

Energies

Energy Value Units
SCF Done: -1167.39553595 Eh
Zero-point correction 0.346487 Eh
Thermal correction to Energy 0.370669 Eh
Thermal correction to Enthalpy 0.371614 Eh
Thermal correction to Gibbs Free Energy 0.292505 Eh
Sum of electronic and zero-point Energies -1167.049049 Eh
Sum of electronic and thermal Energies -1167.024867 Eh
Sum of electronic and thermal Enthalpies -1167.023922 Eh
Sum of electronic and thermal Free Energies -1167.103031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1922 -1.1971 3.9228 4.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6415 -104.0939 -121.2512 -2.3827 3.4922 4.4004

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