GENERAL INFO

Title: /def2SVP/PW6B95D3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321863
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.240278960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.4656 0.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7366 -35.8120 -42.3615 3.2402 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.240278960 Eh
Zero-point correction 0.151393 Eh
Thermal correction to Energy 0.157624 Eh
Thermal correction to Enthalpy 0.158568 Eh
Thermal correction to Gibbs Free Energy 0.121890 Eh
Sum of electronic and zero-point Energies -348.088886 Eh
Sum of electronic and thermal Energies -348.082655 Eh
Sum of electronic and thermal Enthalpies -348.081711 Eh
Sum of electronic and thermal Free Energies -348.118389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4656 0.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7366 -35.8120 -42.3615 3.2402 -0.0000 0.0000

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