GENERAL INFO

Title: TS-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194966
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: -1479.36500391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3864 1.6368 -3.5080 3.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5411 -187.7254 -197.1429 -2.6064 9.9765 2.6510

JOB |

Energies

Energy Value Units
SCF Done: -1479.36500391 Eh
Zero-point correction 0.576803 Eh
Thermal correction to Energy 0.609469 Eh
Thermal correction to Enthalpy 0.610414 Eh
Thermal correction to Gibbs Free Energy 0.512649 Eh
Sum of electronic and zero-point Energies -1478.788201 Eh
Sum of electronic and thermal Energies -1478.755534 Eh
Sum of electronic and thermal Enthalpies -1478.754590 Eh
Sum of electronic and thermal Free Energies -1478.852355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3864 1.6368 -3.5080 3.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5411 -187.7254 -197.1429 -2.6064 9.9765 2.6510

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