GENERAL INFO

Title: /631Gd/BHandHLYP TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321652
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RBHandHLYP
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: -347.802456274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 1.3660 1.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0759 -34.5039 -41.1430 2.7396 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.802456274 Eh
Zero-point correction 0.157020 Eh
Thermal correction to Energy 0.163739 Eh
Thermal correction to Enthalpy 0.164683 Eh
Thermal correction to Gibbs Free Energy 0.126834 Eh
Sum of electronic and zero-point Energies -347.645437 Eh
Sum of electronic and thermal Energies -347.638717 Eh
Sum of electronic and thermal Enthalpies -347.637773 Eh
Sum of electronic and thermal Free Energies -347.675622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.3660 1.3660

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0759 -34.5039 -41.1430 2.7396 0.0000 -0.0000

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