GENERAL INFO

Title: /1s 1s_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305507
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C18H27NO6Si
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: -1497.29145605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5779 -2.0524 -1.5461 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5350 -162.0567 -159.8819 -27.4980 0.7895 6.5935

JOB |

Energies

Energy Value Units
SCF Done: -1497.29145605 Eh
Zero-point correction 0.438830 Eh
Thermal correction to Energy 0.469101 Eh
Thermal correction to Enthalpy 0.470045 Eh
Thermal correction to Gibbs Free Energy 0.376487 Eh
Sum of electronic and zero-point Energies -1496.852626 Eh
Sum of electronic and thermal Energies -1496.822355 Eh
Sum of electronic and thermal Enthalpies -1496.821411 Eh
Sum of electronic and thermal Free Energies -1496.914969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5779 -2.0524 -1.5461 3.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5351 -162.0567 -159.8818 -27.4980 0.7895 6.5935

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