GENERAL INFO

Title: /1t 2t_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305509
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: -1615.21827413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7404 0.6440 -1.6273 1.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4255 -170.6745 -186.8783 -17.1315 -7.3374 -8.1427

JOB |

Energies

Energy Value Units
SCF Done: -1615.21827413 Eh
Zero-point correction 0.527248 Eh
Thermal correction to Energy 0.559475 Eh
Thermal correction to Enthalpy 0.560419 Eh
Thermal correction to Gibbs Free Energy 0.463358 Eh
Sum of electronic and zero-point Energies -1614.691026 Eh
Sum of electronic and thermal Energies -1614.658799 Eh
Sum of electronic and thermal Enthalpies -1614.657855 Eh
Sum of electronic and thermal Free Energies -1614.754916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7404 0.6440 -1.6273 1.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4256 -170.6745 -186.8783 -17.1315 -7.3374 -8.1427

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