GENERAL INFO

Title: TS-1-prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194969
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jamieson, Cooper
Formula: C25H35NO6
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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: -1479.35671650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3368 4.4513 -0.1021 6.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7023 -197.8643 -193.2111 25.0440 8.2563 -2.6859

JOB |

Energies

Energy Value Units
SCF Done: -1479.35671650 Eh
Zero-point correction 0.577647 Eh
Thermal correction to Energy 0.610058 Eh
Thermal correction to Enthalpy 0.611002 Eh
Thermal correction to Gibbs Free Energy 0.514264 Eh
Sum of electronic and zero-point Energies -1478.779069 Eh
Sum of electronic and thermal Energies -1478.746659 Eh
Sum of electronic and thermal Enthalpies -1478.745714 Eh
Sum of electronic and thermal Free Energies -1478.842453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3368 4.4513 -0.1021 6.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7023 -197.8643 -193.2111 25.0440 8.2563 -2.6859

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