GENERAL INFO

Title: /def2SVP/mpw1pw91 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321909
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: -347.698650961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 0.0491 0.0000 0.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0950 -35.1648 -43.5082 2.1546 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.698650961 Eh
Zero-point correction 0.151503 Eh
Thermal correction to Energy 0.157348 Eh
Thermal correction to Enthalpy 0.158292 Eh
Thermal correction to Gibbs Free Energy 0.121920 Eh
Sum of electronic and zero-point Energies -347.547148 Eh
Sum of electronic and thermal Energies -347.541303 Eh
Sum of electronic and thermal Enthalpies -347.540359 Eh
Sum of electronic and thermal Free Energies -347.576731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6137 0.0491 -0.0000 0.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0950 -35.1648 -43.5082 2.1546 -0.0000 -0.0000

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