GENERAL INFO

Title: /3a_Me 3a_me_IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305532
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C23H30N2O4Si
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: -1593.89829792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 3.2837 0.1124 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9283 -147.7723 -180.2102 4.2784 13.8070 -8.6636

JOB |

Energies

Energy Value Units
SCF Done: -1593.89829792 Eh
Zero-point correction 0.502048 Eh
Thermal correction to Energy 0.532929 Eh
Thermal correction to Enthalpy 0.533873 Eh
Thermal correction to Gibbs Free Energy 0.440790 Eh
Sum of electronic and zero-point Energies -1593.396250 Eh
Sum of electronic and thermal Energies -1593.365369 Eh
Sum of electronic and thermal Enthalpies -1593.364425 Eh
Sum of electronic and thermal Free Energies -1593.457508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 3.2837 0.1124 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9283 -147.7723 -180.2102 4.2783 13.8071 -8.6636

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