GENERAL INFO

Title: /631Gd/wB97X TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321743
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97X
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: -347.927329615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.0593 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1523 -34.5199 -41.2788 3.1176 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.927329615 Eh
Zero-point correction 0.153514 Eh
Thermal correction to Energy 0.159651 Eh
Thermal correction to Enthalpy 0.160595 Eh
Thermal correction to Gibbs Free Energy 0.124097 Eh
Sum of electronic and zero-point Energies -347.773815 Eh
Sum of electronic and thermal Energies -347.767678 Eh
Sum of electronic and thermal Enthalpies -347.766734 Eh
Sum of electronic and thermal Free Energies -347.803233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 1.0593 1.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1523 -34.5199 -41.2788 3.1176 -0.0000 0.0000

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