GENERAL INFO

Title: /1s 2s_endo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305503
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: -1497.29381643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8285 -2.8928 2.2149 4.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9741 -146.0685 -168.7490 15.4072 -1.4154 9.6890

JOB |

Energies

Energy Value Units
SCF Done: -1497.29381643 Eh
Zero-point correction 0.442244 Eh
Thermal correction to Energy 0.470407 Eh
Thermal correction to Enthalpy 0.471351 Eh
Thermal correction to Gibbs Free Energy 0.383300 Eh
Sum of electronic and zero-point Energies -1496.851573 Eh
Sum of electronic and thermal Energies -1496.823410 Eh
Sum of electronic and thermal Enthalpies -1496.822466 Eh
Sum of electronic and thermal Free Energies -1496.910516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8285 -2.8928 2.2149 4.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9741 -146.0685 -168.7490 15.4072 -1.4154 9.6890

Report data Creative Commons License
This HTML file Creative Commons License