GENERAL INFO

Title: IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293558
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C33H10BF17
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: -2982.41702142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 1.4702 2.7444 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3275 -264.9233 -291.1709 2.2389 -2.1156 -8.5426

JOB |

Energies

Energy Value Units
SCF Done: -2982.41702142 Eh
Zero-point correction 0.365856 Eh
Thermal correction to Energy 0.409252 Eh
Thermal correction to Enthalpy 0.410196 Eh
Thermal correction to Gibbs Free Energy 0.287539 Eh
Sum of electronic and zero-point Energies -2982.051166 Eh
Sum of electronic and thermal Energies -2982.007769 Eh
Sum of electronic and thermal Enthalpies -2982.006825 Eh
Sum of electronic and thermal Free Energies -2982.129482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3288 1.4702 2.7444 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.3275 -264.9234 -291.1709 2.2389 -2.1157 -8.5426

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