GENERAL INFO

Title: /def2SVP/PW6B95D3 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321862
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RPW6B95D3
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.243108059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5501 0.0518 0.0000 0.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1819 -35.3789 -43.4760 2.1593 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.243108059 Eh
Zero-point correction 0.151569 Eh
Thermal correction to Energy 0.157435 Eh
Thermal correction to Enthalpy 0.158379 Eh
Thermal correction to Gibbs Free Energy 0.121985 Eh
Sum of electronic and zero-point Energies -348.091539 Eh
Sum of electronic and thermal Energies -348.085673 Eh
Sum of electronic and thermal Enthalpies -348.084729 Eh
Sum of electronic and thermal Free Energies -348.121123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5501 0.0518 0.0000 0.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1819 -35.3789 -43.4760 2.1593 -0.0000 -0.0000

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