GENERAL INFO

Title: 42C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492890
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N3O12P2
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2256.45830491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0654 0.1129 0.2104 18.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.2439 -289.8228 -214.0336 -21.3526 15.3376 -5.0646

JOB |

Energies

Energy Value Units
SCF Done: -2256.45830491 Eh
Zero-point correction 0.364046 Eh
Thermal correction to Energy 0.394448 Eh
Thermal correction to Enthalpy 0.395392 Eh
Thermal correction to Gibbs Free Energy 0.296691 Eh
Sum of electronic and zero-point Energies -2256.094259 Eh
Sum of electronic and thermal Energies -2256.063857 Eh
Sum of electronic and thermal Enthalpies -2256.062913 Eh
Sum of electronic and thermal Free Energies -2256.161613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.0654 0.1129 0.2104 18.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.2439 -289.8228 -214.0336 -21.3526 15.3376 -5.0646

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