GENERAL INFO

Title: /1t 2t_endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305510
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: -1615.18033604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1573 -2.2367 2.0284 3.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8720 -157.7236 -188.1375 9.4879 -2.2010 8.4223

JOB |

Energies

Energy Value Units
SCF Done: -1615.18033604 Eh
Zero-point correction 0.527896 Eh
Thermal correction to Energy 0.559769 Eh
Thermal correction to Enthalpy 0.560713 Eh
Thermal correction to Gibbs Free Energy 0.464549 Eh
Sum of electronic and zero-point Energies -1614.652440 Eh
Sum of electronic and thermal Energies -1614.620567 Eh
Sum of electronic and thermal Enthalpies -1614.619623 Eh
Sum of electronic and thermal Free Energies -1614.715788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1573 -2.2367 2.0284 3.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8720 -157.7237 -188.1375 9.4879 -2.2011 8.4223

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