GENERAL INFO

Title: /631Gd/BLYP TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321597
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RBLYP
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: -347.852692316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.7345 1.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1424 -33.8729 -39.8433 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.852692316 Eh
Zero-point correction 0.145791 Eh
Thermal correction to Energy 0.152389 Eh
Thermal correction to Enthalpy 0.153333 Eh
Thermal correction to Gibbs Free Energy 0.116246 Eh
Sum of electronic and zero-point Energies -347.706901 Eh
Sum of electronic and thermal Energies -347.700303 Eh
Sum of electronic and thermal Enthalpies -347.699359 Eh
Sum of electronic and thermal Free Energies -347.736446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 1.7345 1.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1424 -33.8729 -39.8433 -0.0000 0.0000 0.0000

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