GENERAL INFO

Title: /631Gd/B3PW91 TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321587
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB3PW91
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: -347.887567707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9171 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0285 -32.8418 -39.5667 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.887567707 Eh
Zero-point correction 0.151297 Eh
Thermal correction to Energy 0.157556 Eh
Thermal correction to Enthalpy 0.158500 Eh
Thermal correction to Gibbs Free Energy 0.121975 Eh
Sum of electronic and zero-point Energies -347.736271 Eh
Sum of electronic and thermal Energies -347.730012 Eh
Sum of electronic and thermal Enthalpies -347.729068 Eh
Sum of electronic and thermal Free Energies -347.765593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.9171 1.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0285 -32.8418 -39.5667 -0.0000 0.0000 0.0000

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