GENERAL INFO

Title: /631Gd/D3BJ_PBE1PBE TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321612
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RPBE1PBE
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: -347.619126666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9493 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1883 -32.8875 -39.7497 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.619126666 Eh
Zero-point correction 0.152226 Eh
Thermal correction to Energy 0.158436 Eh
Thermal correction to Enthalpy 0.159380 Eh
Thermal correction to Gibbs Free Energy 0.122933 Eh
Sum of electronic and zero-point Energies -347.466900 Eh
Sum of electronic and thermal Energies -347.460691 Eh
Sum of electronic and thermal Enthalpies -347.459747 Eh
Sum of electronic and thermal Free Energies -347.496193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9493 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1883 -32.8875 -39.7497 -0.0000 0.0000 0.0000

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