GENERAL INFO

Title: /631Gd/M11 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321671
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RM11
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: -347.794820497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 -0.0141 0.0000 0.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3898 -34.0203 -43.1096 2.4269 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.794820497 Eh
Zero-point correction 0.151258 Eh
Thermal correction to Energy 0.157184 Eh
Thermal correction to Enthalpy 0.158128 Eh
Thermal correction to Gibbs Free Energy 0.121595 Eh
Sum of electronic and zero-point Energies -347.643562 Eh
Sum of electronic and thermal Energies -347.637637 Eh
Sum of electronic and thermal Enthalpies -347.636693 Eh
Sum of electronic and thermal Free Energies -347.673225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 -0.0141 -0.0000 0.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3898 -34.0203 -43.1096 2.4269 0.0000 -0.0000

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