GENERAL INFO

Title: 000195903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1578.19025571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1109 -0.3843 3.8249 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4734 -161.4116 -155.5854 0.5204 -3.4882 8.7531

JOB |

Energies

Energy Value Units
SCF Done: -1578.19019081 Eh
Zero-point correction 0.373589 Eh
Thermal correction to Energy 0.400589 Eh
Thermal correction to Enthalpy 0.401534 Eh
Thermal correction to Gibbs Free Energy 0.314746 Eh
Sum of electronic and zero-point Energies -1577.816602 Eh
Sum of electronic and thermal Energies -1577.789601 Eh
Sum of electronic and thermal Enthalpies -1577.788657 Eh
Sum of electronic and thermal Free Energies -1577.875445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 0.7389 3.7542 3.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3507 -164.4167 -159.2194 -1.6435 10.6584 -0.8618

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