GENERAL INFO

Title: 000121592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 29 N 1 O 7 P 2
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: -1736.97851203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7246 2.6796 -3.0898 5.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9661 -163.1501 -148.8094 12.2271 -8.0664 11.6919

JOB |

Energies

Energy Value Units
SCF Done: -1736.97826258 Eh
Zero-point correction 0.417797 Eh
Thermal correction to Energy 0.447814 Eh
Thermal correction to Enthalpy 0.448758 Eh
Thermal correction to Gibbs Free Energy 0.351990 Eh
Sum of electronic and zero-point Energies -1736.560466 Eh
Sum of electronic and thermal Energies -1736.530448 Eh
Sum of electronic and thermal Enthalpies -1736.529504 Eh
Sum of electronic and thermal Free Energies -1736.626273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9739 -3.4306 -1.7391 5.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5377 -166.0867 -142.6211 19.1299 -0.0434 -1.8192

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