GENERAL INFO

Title: 04C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492887
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H21N3O11P2
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: -2182.42350164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2737 6.5351 -7.2686 20.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1285 -233.1469 -216.3000 -40.8017 36.7994 -39.3467

JOB |

Energies

Energy Value Units
SCF Done: -2182.42350164 Eh
Zero-point correction 0.382679 Eh
Thermal correction to Energy 0.413489 Eh
Thermal correction to Enthalpy 0.414433 Eh
Thermal correction to Gibbs Free Energy 0.314627 Eh
Sum of electronic and zero-point Energies -2182.040823 Eh
Sum of electronic and thermal Energies -2182.010013 Eh
Sum of electronic and thermal Enthalpies -2182.009068 Eh
Sum of electronic and thermal Free Energies -2182.108875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2737 6.5351 -7.2686 20.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1285 -233.1469 -216.3000 -40.8017 36.7994 -39.3467

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