GENERAL INFO

Title: /def2SVP/D3BJ_B3LYP TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321814
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -347.801016652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.9528 1.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2311 -34.2372 -40.6423 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.801016652 Eh
Zero-point correction 0.150223 Eh
Thermal correction to Energy 0.156465 Eh
Thermal correction to Enthalpy 0.157409 Eh
Thermal correction to Gibbs Free Energy 0.120919 Eh
Sum of electronic and zero-point Energies -347.650794 Eh
Sum of electronic and thermal Energies -347.644552 Eh
Sum of electronic and thermal Enthalpies -347.643608 Eh
Sum of electronic and thermal Free Energies -347.680098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9528 1.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2311 -34.2372 -40.6423 0.0000 -0.0000 0.0000

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