GENERAL INFO

Title: 000130410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 5 O 11 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: -2594.10409465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8763 -0.0475 -1.9591 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2609 -217.7984 -250.1150 19.0819 -8.9063 8.5752

JOB |

Energies

Energy Value Units
SCF Done: -2594.10405495 Eh
Zero-point correction 0.422987 Eh
Thermal correction to Energy 0.459921 Eh
Thermal correction to Enthalpy 0.460866 Eh
Thermal correction to Gibbs Free Energy 0.349400 Eh
Sum of electronic and zero-point Energies -2593.681068 Eh
Sum of electronic and thermal Energies -2593.644134 Eh
Sum of electronic and thermal Enthalpies -2593.643189 Eh
Sum of electronic and thermal Free Energies -2593.754655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7801 -0.5714 1.9656 2.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5782 -214.0712 -253.0672 -17.4933 -10.3052 -0.2400

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