GENERAL INFO

Title: 000039048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 3 O 6 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: -1691.01289514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8260 0.8382 1.4134 2.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2226 -166.9113 -169.3027 -0.1046 -4.1995 -0.4735

JOB |

Energies

Energy Value Units
SCF Done: -1691.01291942 Eh
Zero-point correction 0.365799 Eh
Thermal correction to Energy 0.394839 Eh
Thermal correction to Enthalpy 0.395783 Eh
Thermal correction to Gibbs Free Energy 0.299627 Eh
Sum of electronic and zero-point Energies -1690.647120 Eh
Sum of electronic and thermal Energies -1690.618080 Eh
Sum of electronic and thermal Enthalpies -1690.617136 Eh
Sum of electronic and thermal Free Energies -1690.713293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8100 1.4566 0.7994 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5414 -168.6995 -167.2892 3.9009 -0.3507 -0.8392

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