GENERAL INFO

Title: BC8H9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322088
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C8H9B
Calculation type: Geometry optimization Minimum
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -334.841724679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6043 -0.7221 -0.0000 0.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8423 -48.8660 -52.4423 2.0337 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -334.841724679 Eh
Zero-point correction 0.150606 Eh
Thermal correction to Energy 0.157075 Eh
Thermal correction to Enthalpy 0.158019 Eh
Thermal correction to Gibbs Free Energy 0.120402 Eh
Sum of electronic and zero-point Energies -334.691118 Eh
Sum of electronic and thermal Energies -334.684650 Eh
Sum of electronic and thermal Enthalpies -334.683706 Eh
Sum of electronic and thermal Free Energies -334.721323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6043 -0.7221 -0.0000 0.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8423 -48.8660 -52.4423 2.0337 -0.0000 -0.0000

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