GENERAL INFO

Title: /benchmark TS1_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319915
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -772.778957220 Eh

Spin

S^2

S**2 before annihilation = 0.7936

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7766 3.7000 0.5197 6.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5155 -115.2087 -106.8115 -11.3964 1.4995 -1.4361

JOB |

Energies

Energy Value Units
SCF Done: -772.778957220 Eh
Zero-point correction 0.338941 Eh
Thermal correction to Energy 0.354098 Eh
Thermal correction to Enthalpy 0.355042 Eh
Thermal correction to Gibbs Free Energy 0.297367 Eh
Sum of electronic and zero-point Energies -772.440016 Eh
Sum of electronic and thermal Energies -772.424859 Eh
Sum of electronic and thermal Enthalpies -772.423915 Eh
Sum of electronic and thermal Free Energies -772.481590 Eh

Spin

S^2

S**2 before annihilation = 0.7936

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7766 3.7001 0.5197 6.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5155 -115.2087 -106.8115 -11.3964 1.4995 -1.4361

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