GENERAL INFO

Title: /H INT1b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248766
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C22H34O7Si
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -1674.31677719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 2.5719 -0.1362 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5955 -162.3372 -193.7081 -9.2702 6.6948 -0.5467

JOB |

Energies

Energy Value Units
SCF Done: -1674.31677719 Eh
Zero-point correction 0.540683 Eh
Thermal correction to Energy 0.575482 Eh
Thermal correction to Enthalpy 0.576426 Eh
Thermal correction to Gibbs Free Energy 0.474232 Eh
Sum of electronic and zero-point Energies -1673.776094 Eh
Sum of electronic and thermal Energies -1673.741295 Eh
Sum of electronic and thermal Enthalpies -1673.740351 Eh
Sum of electronic and thermal Free Energies -1673.842546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6201 2.5719 -0.1362 2.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5955 -162.3373 -193.7081 -9.2702 6.6948 -0.5467

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