GENERAL INFO

Title: /enamine/DCM INT1c_DCM
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248752
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: -1885.62949465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0956 0.7947 -4.0663 4.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4912 -217.9192 -201.0593 -13.3244 -3.5651 -13.2929

JOB |

Energies

Energy Value Units
SCF Done: -1885.62949465 Eh
Zero-point correction 0.651132 Eh
Thermal correction to Energy 0.691047 Eh
Thermal correction to Enthalpy 0.691991 Eh
Thermal correction to Gibbs Free Energy 0.577455 Eh
Sum of electronic and zero-point Energies -1884.978362 Eh
Sum of electronic and thermal Energies -1884.938448 Eh
Sum of electronic and thermal Enthalpies -1884.937503 Eh
Sum of electronic and thermal Free Energies -1885.052040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0956 0.7947 -4.0663 4.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4912 -217.9192 -201.0594 -13.3245 -3.5651 -13.2929

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