GENERAL INFO

Title: /enamine/DCM 1c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248758
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C26H41NO7Si
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: -1885.64839777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1742 0.5997 1.2201 9.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7431 -203.0598 -202.7699 3.1213 -6.9731 5.6671

JOB |

Energies

Energy Value Units
SCF Done: -1885.64839777 Eh
Zero-point correction 0.651121 Eh
Thermal correction to Energy 0.691313 Eh
Thermal correction to Enthalpy 0.692257 Eh
Thermal correction to Gibbs Free Energy 0.575954 Eh
Sum of electronic and zero-point Energies -1884.997277 Eh
Sum of electronic and thermal Energies -1884.957085 Eh
Sum of electronic and thermal Enthalpies -1884.956141 Eh
Sum of electronic and thermal Free Energies -1885.072444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1742 0.5997 1.2201 9.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7430 -203.0598 -202.7699 3.1212 -6.9730 5.6671

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