GENERAL INFO

Title: /1s 1s_IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305508
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: -1497.26805864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 0.1067 4.6822 4.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5403 -150.7232 -154.9621 17.5320 -9.1884 4.3429

JOB |

Energies

Energy Value Units
SCF Done: -1497.26805864 Eh
Zero-point correction 0.438495 Eh
Thermal correction to Energy 0.468528 Eh
Thermal correction to Enthalpy 0.469472 Eh
Thermal correction to Gibbs Free Energy 0.377401 Eh
Sum of electronic and zero-point Energies -1496.829564 Eh
Sum of electronic and thermal Energies -1496.799531 Eh
Sum of electronic and thermal Enthalpies -1496.798586 Eh
Sum of electronic and thermal Free Energies -1496.890658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1421 0.1067 4.6822 4.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5402 -150.7232 -154.9621 17.5320 -9.1884 4.3429

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