GENERAL INFO

Title: 000038849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62851
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: -1691.01190033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0884 2.9249 0.3834 4.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4577 -171.0471 -167.1152 27.4705 -0.2134 -1.6189

JOB |

Energies

Energy Value Units
SCF Done: -1691.01189677 Eh
Zero-point correction 0.365687 Eh
Thermal correction to Energy 0.394777 Eh
Thermal correction to Enthalpy 0.395721 Eh
Thermal correction to Gibbs Free Energy 0.299283 Eh
Sum of electronic and zero-point Energies -1690.646210 Eh
Sum of electronic and thermal Energies -1690.617120 Eh
Sum of electronic and thermal Enthalpies -1690.616176 Eh
Sum of electronic and thermal Free Energies -1690.712614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0335 -2.6168 1.4778 4.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3098 -167.0294 -168.6377 25.5654 -10.0945 1.7808

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