GENERAL INFO

Title: protected_epimer_of_favored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306864
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C18H17N3O6
Calculation type: Geometry optimization TS
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: -1311.19991739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8764 -2.5386 -2.9607 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4295 -189.7661 -161.1193 4.7828 10.4593 -10.5356

JOB |

Energies

Energy Value Units
SCF Done: -1311.19991739 Eh
Zero-point correction 0.341256 Eh
Thermal correction to Energy 0.364556 Eh
Thermal correction to Enthalpy 0.365500 Eh
Thermal correction to Gibbs Free Energy 0.286425 Eh
Sum of electronic and zero-point Energies -1310.858662 Eh
Sum of electronic and thermal Energies -1310.835361 Eh
Sum of electronic and thermal Enthalpies -1310.834417 Eh
Sum of electronic and thermal Free Energies -1310.913493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8764 -2.5386 -2.9607 4.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4295 -189.7661 -161.1193 4.7828 10.4593 -10.5356

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