GENERAL INFO

Title: /631Gd/N12SX TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321691
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.876212194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6372 0.0213 0.0000 0.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0520 -34.1790 -42.5883 2.2172 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.876212194 Eh
Zero-point correction 0.153257 Eh
Thermal correction to Energy 0.159091 Eh
Thermal correction to Enthalpy 0.160035 Eh
Thermal correction to Gibbs Free Energy 0.123667 Eh
Sum of electronic and zero-point Energies -347.722955 Eh
Sum of electronic and thermal Energies -347.717121 Eh
Sum of electronic and thermal Enthalpies -347.716177 Eh
Sum of electronic and thermal Free Energies -347.752546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6372 0.0213 -0.0000 0.6376

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0520 -34.1790 -42.5883 2.2172 -0.0000 0.0000

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