GENERAL INFO

Title: BCF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293560
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18BF15
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2205.97668995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0167 -0.0006 0.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1879 -191.2831 -181.4546 0.0417 0.0186 -0.0071

JOB |

Energies

Energy Value Units
SCF Done: -2205.97668995 Eh
Zero-point correction 0.157042 Eh
Thermal correction to Energy 0.185708 Eh
Thermal correction to Enthalpy 0.186652 Eh
Thermal correction to Gibbs Free Energy 0.095279 Eh
Sum of electronic and zero-point Energies -2205.819648 Eh
Sum of electronic and thermal Energies -2205.790982 Eh
Sum of electronic and thermal Enthalpies -2205.790038 Eh
Sum of electronic and thermal Free Energies -2205.881411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 0.0167 -0.0006 0.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1879 -191.2831 -181.4546 0.0417 0.0186 -0.0071

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