GENERAL INFO

Title: /631Gd/N12SX TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321692
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RN12SX
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: -347.881728863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1517 -36.0004 -41.6097 3.7071 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.881728863 Eh
Zero-point correction 0.153944 Eh
Thermal correction to Energy 0.159951 Eh
Thermal correction to Enthalpy 0.160895 Eh
Thermal correction to Gibbs Free Energy 0.125038 Eh
Sum of electronic and zero-point Energies -347.727785 Eh
Sum of electronic and thermal Energies -347.721778 Eh
Sum of electronic and thermal Enthalpies -347.720834 Eh
Sum of electronic and thermal Free Energies -347.756691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1517 -36.0004 -41.6097 3.7071 -0.0000 -0.0000

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