GENERAL INFO

Title: protected_disfavored_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/306863
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: -1311.19346816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6436 1.2594 -1.7129 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5390 -189.8563 -152.3891 4.0854 8.3892 -2.6767

JOB |

Energies

Energy Value Units
SCF Done: -1311.19346856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5703 1.2739 -1.7689 3.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6498 -190.0287 -152.2659 3.7599 8.4263 -2.5237

JOB |

Energies

Energy Value Units
SCF Done: -1311.19346856 Eh
Zero-point correction 0.340657 Eh
Thermal correction to Energy 0.364059 Eh
Thermal correction to Enthalpy 0.365003 Eh
Thermal correction to Gibbs Free Energy 0.285791 Eh
Sum of electronic and zero-point Energies -1310.852812 Eh
Sum of electronic and thermal Energies -1310.829409 Eh
Sum of electronic and thermal Enthalpies -1310.828465 Eh
Sum of electronic and thermal Free Energies -1310.907678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5703 1.2739 -1.7689 3.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6498 -190.0287 -152.2659 3.7599 8.4263 -2.5237

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