GENERAL INFO

Title: /def2SVP/B1B95 TS3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321807
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB1B95
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: -347.611142949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 0.0205 0.0000 0.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0308 -35.1837 -43.5512 2.1369 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.611142949 Eh
Zero-point correction 0.151481 Eh
Thermal correction to Energy 0.157347 Eh
Thermal correction to Enthalpy 0.158291 Eh
Thermal correction to Gibbs Free Energy 0.121892 Eh
Sum of electronic and zero-point Energies -347.459662 Eh
Sum of electronic and thermal Energies -347.453796 Eh
Sum of electronic and thermal Enthalpies -347.452852 Eh
Sum of electronic and thermal Free Energies -347.489251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6733 0.0205 -0.0000 0.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0308 -35.1837 -43.5512 2.1369 -0.0000 -0.0000

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