GENERAL INFO

Title: /1t 1t_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305514
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C21H33NO6Si
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: -1615.17385686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8147 -2.0339 1.3699 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0643 -173.2336 -179.0266 26.9976 2.6380 -1.4161

JOB |

Energies

Energy Value Units
SCF Done: -1615.17385686 Eh
Zero-point correction 0.524756 Eh
Thermal correction to Energy 0.558528 Eh
Thermal correction to Enthalpy 0.559472 Eh
Thermal correction to Gibbs Free Energy 0.459205 Eh
Sum of electronic and zero-point Energies -1614.649101 Eh
Sum of electronic and thermal Energies -1614.615329 Eh
Sum of electronic and thermal Enthalpies -1614.614385 Eh
Sum of electronic and thermal Free Energies -1614.714652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8147 -2.0339 1.3699 3.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0643 -173.2337 -179.0266 26.9976 2.6380 -1.4161

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