GENERAL INFO

Title: /631Gd/B3LYP TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321717
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -348.024163706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.8954 0.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0923 -35.0314 -41.2139 2.9552 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.024163706 Eh
Zero-point correction 0.151157 Eh
Thermal correction to Energy 0.158126 Eh
Thermal correction to Enthalpy 0.159070 Eh
Thermal correction to Gibbs Free Energy 0.120652 Eh
Sum of electronic and zero-point Energies -347.873007 Eh
Sum of electronic and thermal Energies -347.866038 Eh
Sum of electronic and thermal Enthalpies -347.865094 Eh
Sum of electronic and thermal Free Energies -347.903512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8954 0.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0923 -35.0314 -41.2139 2.9552 -0.0000 0.0000

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