GENERAL INFO

Title: 000168066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 1 O 5 P 1
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: -1279.44544924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3296 4.2710 -7.0113 8.2164

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8447 -124.8450 -131.9735 0.5348 -3.7167 10.7677

JOB |

Energies

Energy Value Units
SCF Done: -1279.44534399 Eh
Zero-point correction 0.338880 Eh
Thermal correction to Energy 0.362241 Eh
Thermal correction to Enthalpy 0.363185 Eh
Thermal correction to Gibbs Free Energy 0.282626 Eh
Sum of electronic and zero-point Energies -1279.106464 Eh
Sum of electronic and thermal Energies -1279.083103 Eh
Sum of electronic and thermal Enthalpies -1279.082159 Eh
Sum of electronic and thermal Free Energies -1279.162718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3241 -0.4113 8.1998 8.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2166 -117.1465 -138.8357 2.0848 4.6153 2.8298

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