GENERAL INFO

Title: /631Gd/mpw1pw91 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321738
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -347.949874246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5217 0.0504 0.0000 0.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3548 -34.3124 -42.7597 2.3198 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.949874246 Eh
Zero-point correction 0.152400 Eh
Thermal correction to Energy 0.158252 Eh
Thermal correction to Enthalpy 0.159196 Eh
Thermal correction to Gibbs Free Energy 0.122804 Eh
Sum of electronic and zero-point Energies -347.797474 Eh
Sum of electronic and thermal Energies -347.791623 Eh
Sum of electronic and thermal Enthalpies -347.790679 Eh
Sum of electronic and thermal Free Energies -347.827070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5217 0.0504 -0.0000 0.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3548 -34.3124 -42.7597 2.3198 -0.0000 0.0000

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