GENERAL INFO

Title: 000231349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26NO5P
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: -1357.90557552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2029 -6.5027 -2.8335 7.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4604 -139.5288 -141.4112 9.5031 -6.3679 -1.7030

JOB |

Energies

Energy Value Units
SCF Done: -1357.90550668 Eh
Zero-point correction 0.396013 Eh
Thermal correction to Energy 0.422608 Eh
Thermal correction to Enthalpy 0.423552 Eh
Thermal correction to Gibbs Free Energy 0.333594 Eh
Sum of electronic and zero-point Energies -1357.509494 Eh
Sum of electronic and thermal Energies -1357.482899 Eh
Sum of electronic and thermal Enthalpies -1357.481955 Eh
Sum of electronic and thermal Free Energies -1357.571912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1259 6.2956 3.2965 7.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6423 -138.1301 -142.0485 -11.3161 5.4231 -2.1059

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