GENERAL INFO

Title: /631Gd/wB97XD TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321627
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 C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -347.902552223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 2.0827 2.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2455 -32.7693 -39.6026 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.902552223 Eh
Zero-point correction 0.152998 Eh
Thermal correction to Energy 0.159105 Eh
Thermal correction to Enthalpy 0.160050 Eh
Thermal correction to Gibbs Free Energy 0.123763 Eh
Sum of electronic and zero-point Energies -347.749555 Eh
Sum of electronic and thermal Energies -347.743447 Eh
Sum of electronic and thermal Enthalpies -347.742503 Eh
Sum of electronic and thermal Free Energies -347.778789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.0827 2.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2455 -32.7693 -39.6026 -0.0000 0.0000 0.0000

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