GENERAL INFO

Title: /wB97XD_def2TZVP TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321752
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.020892574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.7859 0.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1946 -34.7484 -41.5685 3.1427 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.020892574 Eh
Zero-point correction 0.151822 Eh
Thermal correction to Energy 0.157973 Eh
Thermal correction to Enthalpy 0.158917 Eh
Thermal correction to Gibbs Free Energy 0.122451 Eh
Sum of electronic and zero-point Energies -347.869071 Eh
Sum of electronic and thermal Energies -347.862920 Eh
Sum of electronic and thermal Enthalpies -347.861976 Eh
Sum of electronic and thermal Free Energies -347.898441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.7859 0.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1946 -34.7484 -41.5685 3.1427 0.0000 0.0000

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