GENERAL INFO

Title: 000146407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 6 O 7 P 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -2084.35917441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2990 6.5547 -3.0697 7.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7505 -231.1776 -216.2682 -9.9996 -5.2435 10.7747

JOB |

Energies

Energy Value Units
SCF Done: -2084.35911947 Eh
Zero-point correction 0.446859 Eh
Thermal correction to Energy 0.479385 Eh
Thermal correction to Enthalpy 0.480329 Eh
Thermal correction to Gibbs Free Energy 0.381121 Eh
Sum of electronic and zero-point Energies -2083.912260 Eh
Sum of electronic and thermal Energies -2083.879734 Eh
Sum of electronic and thermal Enthalpies -2083.878790 Eh
Sum of electronic and thermal Free Energies -2083.977998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 7.0584 -1.5877 7.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.5282 -235.3464 -211.6435 -12.0479 -5.9855 5.5763

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