GENERAL INFO

Title: 000165062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1430.38664749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0804 -2.4540 4.7164 9.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0571 -140.2599 -150.3806 3.8277 -7.2960 -4.0603

JOB |

Energies

Energy Value Units
SCF Done: -1430.38658310 Eh
Zero-point correction 0.340959 Eh
Thermal correction to Energy 0.363902 Eh
Thermal correction to Enthalpy 0.364847 Eh
Thermal correction to Gibbs Free Energy 0.284697 Eh
Sum of electronic and zero-point Energies -1430.045624 Eh
Sum of electronic and thermal Energies -1430.022681 Eh
Sum of electronic and thermal Enthalpies -1430.021737 Eh
Sum of electronic and thermal Free Energies -1430.101886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1263 3.3353 4.0519 9.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5801 -138.9901 -151.5782 4.5258 6.0507 1.4449

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