GENERAL INFO

Title: /631Gd/D3BJ_PBEPBE TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321746
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -347.582559939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 1.6741 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8208 -33.1717 -39.6786 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.582559939 Eh
Zero-point correction 0.146471 Eh
Thermal correction to Energy 0.153093 Eh
Thermal correction to Enthalpy 0.154037 Eh
Thermal correction to Gibbs Free Energy 0.116887 Eh
Sum of electronic and zero-point Energies -347.436089 Eh
Sum of electronic and thermal Energies -347.429467 Eh
Sum of electronic and thermal Enthalpies -347.428523 Eh
Sum of electronic and thermal Free Energies -347.465672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.6741 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8208 -33.1717 -39.6786 -0.0000 -0.0000 0.0000

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