GENERAL INFO

Title: /631Gd/PBE1PBE TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321582
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: -347.600267057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.9504 1.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1966 -32.8898 -39.7236 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.600267057 Eh
Zero-point correction 0.152147 Eh
Thermal correction to Energy 0.158359 Eh
Thermal correction to Enthalpy 0.159303 Eh
Thermal correction to Gibbs Free Energy 0.122852 Eh
Sum of electronic and zero-point Energies -347.448121 Eh
Sum of electronic and thermal Energies -347.441908 Eh
Sum of electronic and thermal Enthalpies -347.440964 Eh
Sum of electronic and thermal Free Energies -347.477416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 1.9504 1.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1966 -32.8898 -39.7236 0.0000 0.0000 0.0000

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