GENERAL INFO

Title: 47G
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492918
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C19H26N6O13P2
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -2728.67593994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
39.7679 -17.2704 -8.7040 44.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.5866 -367.8140 -276.8028 -103.7040 -47.3593 13.1896

JOB |

Energies

Energy Value Units
SCF Done: -2728.67593994 Eh
Zero-point correction 0.504351 Eh
Thermal correction to Energy 0.543993 Eh
Thermal correction to Enthalpy 0.544937 Eh
Thermal correction to Gibbs Free Energy 0.424791 Eh
Sum of electronic and zero-point Energies -2728.171589 Eh
Sum of electronic and thermal Energies -2728.131947 Eh
Sum of electronic and thermal Enthalpies -2728.131003 Eh
Sum of electronic and thermal Free Energies -2728.251149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
39.7679 -17.2704 -8.7041 44.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.5866 -367.8140 -276.8028 -103.7040 -47.3593 13.1896

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