GENERAL INFO

Title: IM8_1_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293549
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: -3983.87620942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.5758 -6.8679 -7.9083 23.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.5260 -381.1409 -375.0831 -19.5598 -37.3109 10.9316

JOB |

Energies

Energy Value Units
SCF Done: -3983.87620942 Eh
Zero-point correction 0.755161 Eh
Thermal correction to Energy 0.822828 Eh
Thermal correction to Enthalpy 0.823772 Eh
Thermal correction to Gibbs Free Energy 0.647816 Eh
Sum of electronic and zero-point Energies -3983.121049 Eh
Sum of electronic and thermal Energies -3983.053381 Eh
Sum of electronic and thermal Enthalpies -3983.052437 Eh
Sum of electronic and thermal Free Energies -3983.228394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.5758 -6.8679 -7.9083 23.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-424.5259 -381.1409 -375.0831 -19.5598 -37.3109 10.9316

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