GENERAL INFO

Title: 000227726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H29N2O2P
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: -1074.78688200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2107 -1.3449 -2.4608 3.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8136 -108.2114 -122.7435 -1.3816 -4.8232 -3.2149

JOB |

Energies

Energy Value Units
SCF Done: -1074.78678909 Eh
Zero-point correction 0.403919 Eh
Thermal correction to Energy 0.428007 Eh
Thermal correction to Enthalpy 0.428951 Eh
Thermal correction to Gibbs Free Energy 0.348658 Eh
Sum of electronic and zero-point Energies -1074.382870 Eh
Sum of electronic and thermal Energies -1074.358782 Eh
Sum of electronic and thermal Enthalpies -1074.357838 Eh
Sum of electronic and thermal Free Energies -1074.438131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2695 -0.8159 -2.6552 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0269 -107.7822 -123.1275 0.0272 -4.9676 -1.5194

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