GENERAL INFO

Title: /def2SVP/wB97X TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321878
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RwB97X
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: -347.673612808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.0624 1.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1145 -35.2178 -41.9858 3.0465 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.673612808 Eh
Zero-point correction 0.152332 Eh
Thermal correction to Energy 0.158512 Eh
Thermal correction to Enthalpy 0.159456 Eh
Thermal correction to Gibbs Free Energy 0.122867 Eh
Sum of electronic and zero-point Energies -347.521281 Eh
Sum of electronic and thermal Energies -347.515101 Eh
Sum of electronic and thermal Enthalpies -347.514156 Eh
Sum of electronic and thermal Free Energies -347.550746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0624 1.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1145 -35.2178 -41.9858 3.0465 -0.0000 0.0000

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