GENERAL INFO

Title: /benchmark TS1_pbe0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319922
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization TS
Method(s): UPBE1PBE
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: -771.893751218 Eh

Spin

S^2

S**2 before annihilation = 0.8101

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7457 3.7547 0.4492 6.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9069 -114.3077 -106.3883 -11.3180 1.6890 -1.2369

JOB |

Energies

Energy Value Units
SCF Done: -771.893751218 Eh
Zero-point correction 0.340753 Eh
Thermal correction to Energy 0.355963 Eh
Thermal correction to Enthalpy 0.356907 Eh
Thermal correction to Gibbs Free Energy 0.299100 Eh
Sum of electronic and zero-point Energies -771.552998 Eh
Sum of electronic and thermal Energies -771.537788 Eh
Sum of electronic and thermal Enthalpies -771.536844 Eh
Sum of electronic and thermal Free Energies -771.594651 Eh

Spin

S^2

S**2 before annihilation = 0.8101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7457 3.7547 0.4492 6.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9069 -114.3077 -106.3883 -11.3180 1.6890 -1.2369

Report data Creative Commons License
This HTML file Creative Commons License