GENERAL INFO

Title: benchmark_B3LYP_6-31Gd_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/327676
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C8H13
Calculation type: Geometry optimization TS
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.290641904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6781 0.8799 -0.0566 1.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9097 -43.5285 -41.8712 -0.2333 0.1999 -0.0759

JOB |

Energies

Energy Value Units
SCF Done: -312.290641904 Eh
Zero-point correction 0.187529 Eh
Thermal correction to Energy 0.194717 Eh
Thermal correction to Enthalpy 0.195661 Eh
Thermal correction to Gibbs Free Energy 0.156760 Eh
Sum of electronic and zero-point Energies -312.103113 Eh
Sum of electronic and thermal Energies -312.095925 Eh
Sum of electronic and thermal Enthalpies -312.094980 Eh
Sum of electronic and thermal Free Energies -312.133882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6781 0.8799 -0.0566 1.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9097 -43.5285 -41.8712 -0.2333 0.1999 -0.0759

Report data Creative Commons License
This HTML file Creative Commons License