GENERAL INFO

Title: IM7_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293551
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C46H37BF16O4Si
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: -3983.86108987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.3546 -3.6699 -0.9523 32.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.3505 -392.1427 -387.7322 -1.7169 -12.2577 1.0368

JOB |

Energies

Energy Value Units
SCF Done: -3983.86108987 Eh
Zero-point correction 0.751959 Eh
Thermal correction to Energy 0.820912 Eh
Thermal correction to Enthalpy 0.821856 Eh
Thermal correction to Gibbs Free Energy 0.643678 Eh
Sum of electronic and zero-point Energies -3983.109131 Eh
Sum of electronic and thermal Energies -3983.040178 Eh
Sum of electronic and thermal Enthalpies -3983.039234 Eh
Sum of electronic and thermal Free Energies -3983.217412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
32.3546 -3.6699 -0.9523 32.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-352.3505 -392.1427 -387.7322 -1.7168 -12.2576 1.0367

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