GENERAL INFO

Title: /1s 2s_exo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305502
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: -1497.33215070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8762 0.7524 1.8077 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1403 -147.2004 -167.3972 14.9062 -9.4098 7.9157

JOB |

Energies

Energy Value Units
SCF Done: -1497.33215070 Eh
Zero-point correction 0.441801 Eh
Thermal correction to Energy 0.470229 Eh
Thermal correction to Enthalpy 0.471174 Eh
Thermal correction to Gibbs Free Energy 0.382745 Eh
Sum of electronic and zero-point Energies -1496.890350 Eh
Sum of electronic and thermal Energies -1496.861921 Eh
Sum of electronic and thermal Enthalpies -1496.860977 Eh
Sum of electronic and thermal Free Energies -1496.949406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8762 0.7523 1.8077 2.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1403 -147.2004 -167.3972 14.9062 -9.4098 7.9157

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