GENERAL INFO

Title: 000121867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 12 P 2
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: -2610.32845190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0449 -1.9869 1.5765 3.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3673 -230.8000 -241.1893 -0.7890 9.9938 -4.9638

JOB |

Energies

Energy Value Units
SCF Done: -2610.32823574 Eh
Zero-point correction 0.421085 Eh
Thermal correction to Energy 0.458238 Eh
Thermal correction to Enthalpy 0.459182 Eh
Thermal correction to Gibbs Free Energy 0.350039 Eh
Sum of electronic and zero-point Energies -2609.907150 Eh
Sum of electronic and thermal Energies -2609.869998 Eh
Sum of electronic and thermal Enthalpies -2609.869053 Eh
Sum of electronic and thermal Free Energies -2609.978196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9480 1.6337 2.0367 3.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7601 -230.9028 -241.3769 0.4425 -5.1175 -9.8167

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