GENERAL INFO

Title: /631Gd/PBE1PBE TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321583
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.613106159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 0.0386 -0.0000 0.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4127 -34.3857 -42.9105 2.3107 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.613106159 Eh
Zero-point correction 0.152216 Eh
Thermal correction to Energy 0.158067 Eh
Thermal correction to Enthalpy 0.159011 Eh
Thermal correction to Gibbs Free Energy 0.122623 Eh
Sum of electronic and zero-point Energies -347.460890 Eh
Sum of electronic and thermal Energies -347.455040 Eh
Sum of electronic and thermal Enthalpies -347.454095 Eh
Sum of electronic and thermal Free Energies -347.490483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 0.0386 -0.0000 0.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4127 -34.3857 -42.9105 2.3107 -0.0000 -0.0000

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