GENERAL INFO

Title: protected_favored_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306867
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C18H17N3O6
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1311.23218561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1880 -4.4009 -3.2424 6.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8742 -181.8635 -164.6578 12.1688 12.6802 -18.9506

JOB |

Energies

Energy Value Units
SCF Done: -1311.23218561 Eh
Zero-point correction 0.341705 Eh
Thermal correction to Energy 0.366029 Eh
Thermal correction to Enthalpy 0.366973 Eh
Thermal correction to Gibbs Free Energy 0.285108 Eh
Sum of electronic and zero-point Energies -1310.890481 Eh
Sum of electronic and thermal Energies -1310.866156 Eh
Sum of electronic and thermal Enthalpies -1310.865212 Eh
Sum of electronic and thermal Free Energies -1310.947078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1880 -4.4009 -3.2424 6.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8742 -181.8635 -164.6578 12.1688 12.6802 -18.9506

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