GENERAL INFO

Title: IM5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293554
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C38H19BF16O2
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: -3228.73197420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0981 0.6590 1.3340 3.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.1909 -314.2411 -315.0725 4.2825 -7.1207 -4.8810

JOB |

Energies

Energy Value Units
SCF Done: -3228.73197420 Eh
Zero-point correction 0.502171 Eh
Thermal correction to Energy 0.553133 Eh
Thermal correction to Enthalpy 0.554078 Eh
Thermal correction to Gibbs Free Energy 0.415168 Eh
Sum of electronic and zero-point Energies -3228.229803 Eh
Sum of electronic and thermal Energies -3228.178841 Eh
Sum of electronic and thermal Enthalpies -3228.177897 Eh
Sum of electronic and thermal Free Energies -3228.316806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0981 0.6590 1.3340 3.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.1908 -314.2411 -315.0725 4.2825 -7.1207 -4.8810

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