GENERAL INFO

Title: /631Gd/M062X TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321618
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -347.866493956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5154 0.0375 0.0000 0.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7721 -34.6744 -43.3142 2.4094 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.866493956 Eh
Zero-point correction 0.152471 Eh
Thermal correction to Energy 0.158283 Eh
Thermal correction to Enthalpy 0.159227 Eh
Thermal correction to Gibbs Free Energy 0.122914 Eh
Sum of electronic and zero-point Energies -347.714023 Eh
Sum of electronic and thermal Energies -347.708211 Eh
Sum of electronic and thermal Enthalpies -347.707267 Eh
Sum of electronic and thermal Free Energies -347.743580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5154 0.0375 -0.0000 0.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7721 -34.6744 -43.3142 2.4094 -0.0000 -0.0000

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