GENERAL INFO

Title: /631Gd/wB97XD TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321629
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97XD
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: -347.907797202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7885 0.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3988 -34.5123 -41.3177 3.2622 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.907797202 Eh
Zero-point correction 0.152690 Eh
Thermal correction to Energy 0.158844 Eh
Thermal correction to Enthalpy 0.159788 Eh
Thermal correction to Gibbs Free Energy 0.123278 Eh
Sum of electronic and zero-point Energies -347.755107 Eh
Sum of electronic and thermal Energies -347.748953 Eh
Sum of electronic and thermal Enthalpies -347.748009 Eh
Sum of electronic and thermal Free Energies -347.784519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.7884 0.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3988 -34.5123 -41.3177 3.2622 0.0000 0.0000

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