GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319911
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization TS
Method(s): UM062X
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: -772.392133399 Eh

Spin

S^2

S**2 before annihilation = 0.7934

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5675 3.6560 0.4921 5.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8397 -115.0833 -107.4917 -11.0148 1.3419 -1.5457

JOB |

Energies

Energy Value Units
SCF Done: -772.392133399 Eh
Zero-point correction 0.341404 Eh
Thermal correction to Energy 0.356586 Eh
Thermal correction to Enthalpy 0.357531 Eh
Thermal correction to Gibbs Free Energy 0.299790 Eh
Sum of electronic and zero-point Energies -772.050729 Eh
Sum of electronic and thermal Energies -772.035547 Eh
Sum of electronic and thermal Enthalpies -772.034603 Eh
Sum of electronic and thermal Free Energies -772.092344 Eh

Spin

S^2

S**2 before annihilation = 0.7934

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5675 3.6560 0.4921 5.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8397 -115.0833 -107.4917 -11.0148 1.3419 -1.5457

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