GENERAL INFO

Title: protected_favored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306865
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: -1311.20037874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9716 -3.4775 -2.7292 5.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6705 -190.5146 -159.7535 6.7472 6.2178 -12.3689

JOB |

Energies

Energy Value Units
SCF Done: -1311.20062830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8010 -3.5234 -2.9035 5.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2780 -190.7056 -159.5474 6.6741 7.2188 -12.3037

JOB |

Energies

Energy Value Units
SCF Done: -1311.20062830 Eh
Zero-point correction 0.341192 Eh
Thermal correction to Energy 0.364359 Eh
Thermal correction to Enthalpy 0.365303 Eh
Thermal correction to Gibbs Free Energy 0.286165 Eh
Sum of electronic and zero-point Energies -1310.859436 Eh
Sum of electronic and thermal Energies -1310.836269 Eh
Sum of electronic and thermal Enthalpies -1310.835325 Eh
Sum of electronic and thermal Free Energies -1310.914464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8010 -3.5234 -2.9035 5.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2780 -190.7056 -159.5474 6.6741 7.2188 -12.3037

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