GENERAL INFO

Title: /631Gd/D3BJ_B3LYP TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321655
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB3LYP
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: -348.055865983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.9520 1.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3559 -33.5428 -39.9185 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.055865983 Eh
Zero-point correction 0.151096 Eh
Thermal correction to Energy 0.157336 Eh
Thermal correction to Enthalpy 0.158280 Eh
Thermal correction to Gibbs Free Energy 0.121789 Eh
Sum of electronic and zero-point Energies -347.904770 Eh
Sum of electronic and thermal Energies -347.898530 Eh
Sum of electronic and thermal Enthalpies -347.897586 Eh
Sum of electronic and thermal Free Energies -347.934077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.9520 1.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3559 -33.5428 -39.9185 -0.0000 0.0000 -0.0000

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