GENERAL INFO

Title: /631Gd/D3BJ_PBE1PBE TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321614
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.628004503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.5132 0.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9607 -34.8727 -41.7028 3.3991 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.628004503 Eh
Zero-point correction 0.152130 Eh
Thermal correction to Energy 0.158274 Eh
Thermal correction to Enthalpy 0.159218 Eh
Thermal correction to Gibbs Free Energy 0.122775 Eh
Sum of electronic and zero-point Energies -347.475875 Eh
Sum of electronic and thermal Energies -347.469731 Eh
Sum of electronic and thermal Enthalpies -347.468787 Eh
Sum of electronic and thermal Free Energies -347.505229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.5132 0.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9607 -34.8727 -41.7028 3.3991 0.0000 0.0000

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