GENERAL INFO

Title: /631Gd/PW6B95D3 TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321682
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: -348.497934521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.5696 0.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0364 -34.9742 -41.5212 3.2755 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.497934521 Eh
Zero-point correction 0.152425 Eh
Thermal correction to Energy 0.158577 Eh
Thermal correction to Enthalpy 0.159521 Eh
Thermal correction to Gibbs Free Energy 0.123091 Eh
Sum of electronic and zero-point Energies -348.345510 Eh
Sum of electronic and thermal Energies -348.339358 Eh
Sum of electronic and thermal Enthalpies -348.338414 Eh
Sum of electronic and thermal Free Energies -348.374844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.5696 0.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0364 -34.9742 -41.5212 3.2755 -0.0000 0.0000

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