GENERAL INFO

Title: protected_epimer_of_disfavored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306862
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: -1311.19171109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9066 -0.4113 -2.6101 2.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3948 -194.2756 -155.4584 10.4750 17.5811 -7.7957

JOB |

Energies

Energy Value Units
SCF Done: -1311.19169448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 -0.3993 -2.6794 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4999 -194.5716 -155.2211 10.1626 17.6191 -7.7328

JOB |

Energies

Energy Value Units
SCF Done: -1311.19169448 Eh
Zero-point correction 0.340774 Eh
Thermal correction to Energy 0.364050 Eh
Thermal correction to Enthalpy 0.364994 Eh
Thermal correction to Gibbs Free Energy 0.285995 Eh
Sum of electronic and zero-point Energies -1310.850921 Eh
Sum of electronic and thermal Energies -1310.827645 Eh
Sum of electronic and thermal Enthalpies -1310.826700 Eh
Sum of electronic and thermal Free Energies -1310.905700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 -0.3993 -2.6794 2.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4999 -194.5716 -155.2211 10.1626 17.6191 -7.7328

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