GENERAL INFO

Title: /enamine/DCM 3c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248757
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: -1885.67551994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 3.0487 -3.7497 4.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4564 -193.6300 -226.2403 8.3685 11.3313 4.3241

JOB |

Energies

Energy Value Units
SCF Done: -1885.67551994 Eh
Zero-point correction 0.655063 Eh
Thermal correction to Energy 0.693222 Eh
Thermal correction to Enthalpy 0.694166 Eh
Thermal correction to Gibbs Free Energy 0.582348 Eh
Sum of electronic and zero-point Energies -1885.020457 Eh
Sum of electronic and thermal Energies -1884.982298 Eh
Sum of electronic and thermal Enthalpies -1884.981354 Eh
Sum of electronic and thermal Free Energies -1885.093172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7501 3.0487 -3.7497 4.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4564 -193.6300 -226.2403 8.3685 11.3313 4.3241

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