GENERAL INFO

Title: /Hammett R_NMe2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271425
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C30H43NO7Si
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: -2039.27669175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4091 1.3049 2.1838 2.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9847 -226.1813 -247.3417 12.6911 2.6358 9.3918

JOB |

Energies

Energy Value Units
SCF Done: -2039.27669175 Eh
Zero-point correction 0.695242 Eh
Thermal correction to Energy 0.738951 Eh
Thermal correction to Enthalpy 0.739895 Eh
Thermal correction to Gibbs Free Energy 0.616955 Eh
Sum of electronic and zero-point Energies -2038.581449 Eh
Sum of electronic and thermal Energies -2038.537741 Eh
Sum of electronic and thermal Enthalpies -2038.536797 Eh
Sum of electronic and thermal Free Energies -2038.659737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4091 1.3049 2.1838 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9847 -226.1812 -247.3417 12.6911 2.6357 9.3919

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