GENERAL INFO

Title: TS1_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320282
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C14H19O5
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: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -920.688601884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8497 0.1565 5.2320 13.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3809 -95.0103 -95.4256 20.4711 13.2686 -2.0302

JOB |

Energies

Energy Value Units
SCF Done: -920.688601884 Eh
Zero-point correction 0.315665 Eh
Thermal correction to Energy 0.335028 Eh
Thermal correction to Enthalpy 0.335972 Eh
Thermal correction to Gibbs Free Energy 0.267167 Eh
Sum of electronic and zero-point Energies -920.372937 Eh
Sum of electronic and thermal Energies -920.353574 Eh
Sum of electronic and thermal Enthalpies -920.352629 Eh
Sum of electronic and thermal Free Energies -920.421435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.8497 0.1565 5.2320 13.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3808 -95.0103 -95.4256 20.4711 13.2686 -2.0303

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