GENERAL INFO

Title: /631Gd/M06 TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321572
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RM06
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -347.741019815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9783 1.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1881 -33.0810 -39.7437 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.741019815 Eh
Zero-point correction 0.149994 Eh
Thermal correction to Energy 0.156274 Eh
Thermal correction to Enthalpy 0.157219 Eh
Thermal correction to Gibbs Free Energy 0.120674 Eh
Sum of electronic and zero-point Energies -347.591026 Eh
Sum of electronic and thermal Energies -347.584745 Eh
Sum of electronic and thermal Enthalpies -347.583801 Eh
Sum of electronic and thermal Free Energies -347.620346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9783 1.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1881 -33.0810 -39.7437 -0.0000 0.0000 0.0000

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