GENERAL INFO

Title: 000202204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -1318.64719179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6492 3.6092 -1.5146 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8507 -124.2056 -128.0033 14.1894 -9.3408 -5.6597

JOB |

Energies

Energy Value Units
SCF Done: -1318.64723026 Eh
Zero-point correction 0.367629 Eh
Thermal correction to Energy 0.393158 Eh
Thermal correction to Enthalpy 0.394102 Eh
Thermal correction to Gibbs Free Energy 0.306646 Eh
Sum of electronic and zero-point Energies -1318.279602 Eh
Sum of electronic and thermal Energies -1318.254072 Eh
Sum of electronic and thermal Enthalpies -1318.253128 Eh
Sum of electronic and thermal Free Energies -1318.340584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7267 3.2118 -2.1769 4.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6646 -128.0272 -125.4123 10.6718 -11.3358 -5.3359

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