GENERAL INFO

Title: protected_disfavored_reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306866
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: -1311.22608071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6861 -0.0550 -1.3481 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6976 -177.5112 -157.0070 17.4860 7.4895 -5.9306

JOB |

Energies

Energy Value Units
SCF Done: -1311.22608071 Eh
Zero-point correction 0.341094 Eh
Thermal correction to Energy 0.365562 Eh
Thermal correction to Enthalpy 0.366506 Eh
Thermal correction to Gibbs Free Energy 0.285917 Eh
Sum of electronic and zero-point Energies -1310.884986 Eh
Sum of electronic and thermal Energies -1310.860519 Eh
Sum of electronic and thermal Enthalpies -1310.859575 Eh
Sum of electronic and thermal Free Energies -1310.940164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6861 -0.0550 -1.3481 4.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6976 -177.5112 -157.0070 17.4860 7.4895 -5.9306

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