GENERAL INFO

Title: /631Gd/TPSSTPSS TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321701
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RTPSSTPSS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.102243634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5391 -0.0229 -0.0000 0.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4747 -34.5151 -42.6661 2.2899 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.102243634 Eh
Zero-point correction 0.148889 Eh
Thermal correction to Energy 0.154981 Eh
Thermal correction to Enthalpy 0.155925 Eh
Thermal correction to Gibbs Free Energy 0.119131 Eh
Sum of electronic and zero-point Energies -347.953355 Eh
Sum of electronic and thermal Energies -347.947263 Eh
Sum of electronic and thermal Enthalpies -347.946319 Eh
Sum of electronic and thermal Free Energies -347.983113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5391 -0.0229 -0.0000 0.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4747 -34.5151 -42.6661 2.2899 -0.0000 -0.0000

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