GENERAL INFO

Title: 000264621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26NO4P
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: -1168.59755974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1407 2.0208 0.3719 2.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0797 -103.5238 -125.7322 13.0386 -8.5097 -8.1981

JOB |

Energies

Energy Value Units
SCF Done: -1168.59750371 Eh
Zero-point correction 0.372066 Eh
Thermal correction to Energy 0.395833 Eh
Thermal correction to Enthalpy 0.396777 Eh
Thermal correction to Gibbs Free Energy 0.314480 Eh
Sum of electronic and zero-point Energies -1168.225437 Eh
Sum of electronic and thermal Energies -1168.201671 Eh
Sum of electronic and thermal Enthalpies -1168.200727 Eh
Sum of electronic and thermal Free Energies -1168.283023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8719 -0.4709 -0.5712 2.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8500 -112.7093 -127.4097 -2.2289 10.1973 -0.8136

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