GENERAL INFO

Title: /3c_iPr 3c_ipr_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305518
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C25H34N2O4Si
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: -1672.51398028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4495 -5.2850 -0.3367 5.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6993 -205.4485 -186.9060 24.9824 -1.0087 5.0909

JOB |

Energies

Energy Value Units
SCF Done: -1672.51398028 Eh
Zero-point correction 0.558643 Eh
Thermal correction to Energy 0.592584 Eh
Thermal correction to Enthalpy 0.593528 Eh
Thermal correction to Gibbs Free Energy 0.494750 Eh
Sum of electronic and zero-point Energies -1671.955337 Eh
Sum of electronic and thermal Energies -1671.921396 Eh
Sum of electronic and thermal Enthalpies -1671.920452 Eh
Sum of electronic and thermal Free Energies -1672.019231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4495 -5.2850 -0.3367 5.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6992 -205.4486 -186.9060 24.9825 -1.0087 5.0909

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