GENERAL INFO

Title: /631Gd/CAM_B3LYP TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321685
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RCAM-B3LYP
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: -347.806113326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 2.1102 2.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6237 -33.4927 -39.9954 -0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.806113326 Eh
Zero-point correction 0.153215 Eh
Thermal correction to Energy 0.159300 Eh
Thermal correction to Enthalpy 0.160244 Eh
Thermal correction to Gibbs Free Energy 0.123994 Eh
Sum of electronic and zero-point Energies -347.652898 Eh
Sum of electronic and thermal Energies -347.646813 Eh
Sum of electronic and thermal Enthalpies -347.645869 Eh
Sum of electronic and thermal Free Energies -347.682119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 2.1101 2.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6237 -33.4927 -39.9954 0.0000 -0.0000 0.0000

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