GENERAL INFO

Title: /631Gd/LC_wHPBE TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321604
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RLC-wHPBE
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: -347.776850130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3029 -36.1252 -41.7674 3.7190 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.776850130 Eh
Zero-point correction 0.155438 Eh
Thermal correction to Energy 0.161283 Eh
Thermal correction to Enthalpy 0.162227 Eh
Thermal correction to Gibbs Free Energy 0.126622 Eh
Sum of electronic and zero-point Energies -347.621412 Eh
Sum of electronic and thermal Energies -347.615567 Eh
Sum of electronic and thermal Enthalpies -347.614623 Eh
Sum of electronic and thermal Free Energies -347.650228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0028 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3029 -36.1252 -41.7674 3.7190 -0.0000 -0.0000

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