GENERAL INFO

Title: TS_BC8H9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322065
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C8H9B
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: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -334.818265808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.6956 0.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4857 -47.7511 -54.4340 0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -334.818265808 Eh
Zero-point correction 0.148831 Eh
Thermal correction to Energy 0.155106 Eh
Thermal correction to Enthalpy 0.156050 Eh
Thermal correction to Gibbs Free Energy 0.119438 Eh
Sum of electronic and zero-point Energies -334.669435 Eh
Sum of electronic and thermal Energies -334.663160 Eh
Sum of electronic and thermal Enthalpies -334.662216 Eh
Sum of electronic and thermal Free Energies -334.698827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.6956 0.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4857 -47.7511 -54.4340 0.0000 0.0000 -0.0000

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