GENERAL INFO

Title: /631Gd/CAM_B3LYP TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321686
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RCAM-B3LYP
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: -347.807162494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3476 0.0888 -0.0000 0.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9341 -35.0377 -42.9293 2.2652 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.807162494 Eh
Zero-point correction 0.152675 Eh
Thermal correction to Energy 0.158503 Eh
Thermal correction to Enthalpy 0.159447 Eh
Thermal correction to Gibbs Free Energy 0.123090 Eh
Sum of electronic and zero-point Energies -347.654487 Eh
Sum of electronic and thermal Energies -347.648660 Eh
Sum of electronic and thermal Enthalpies -347.647716 Eh
Sum of electronic and thermal Free Energies -347.684073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3476 0.0888 0.0000 0.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9341 -35.0377 -42.9293 2.2652 0.0000 -0.0000

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