GENERAL INFO

Title: 000099365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 1 O 4 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: -1242.27515841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8030 -2.3953 -0.2303 6.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9407 -119.8021 -138.2226 1.6531 -22.2042 -0.2113

JOB |

Energies

Energy Value Units
SCF Done: -1242.27504546 Eh
Zero-point correction 0.340606 Eh
Thermal correction to Energy 0.362959 Eh
Thermal correction to Enthalpy 0.363903 Eh
Thermal correction to Gibbs Free Energy 0.284956 Eh
Sum of electronic and zero-point Energies -1241.934439 Eh
Sum of electronic and thermal Energies -1241.912086 Eh
Sum of electronic and thermal Enthalpies -1241.911142 Eh
Sum of electronic and thermal Free Energies -1241.990090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4657 2.9674 0.8884 6.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8081 -120.4467 -137.2712 -3.0353 21.7570 1.6479

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