GENERAL INFO

Title: /3b_tBu 3b_tbu_R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305524
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C26H36N2O4Si
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: -1711.80423741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -5.1608 -1.3242 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2396 -208.9564 -192.8921 23.4585 0.4789 3.7369

JOB |

Energies

Energy Value Units
SCF Done: -1711.80423741 Eh
Zero-point correction 0.586825 Eh
Thermal correction to Energy 0.621985 Eh
Thermal correction to Enthalpy 0.622929 Eh
Thermal correction to Gibbs Free Energy 0.521911 Eh
Sum of electronic and zero-point Energies -1711.217412 Eh
Sum of electronic and thermal Energies -1711.182253 Eh
Sum of electronic and thermal Enthalpies -1711.181308 Eh
Sum of electronic and thermal Free Energies -1711.282326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -5.1608 -1.3242 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2396 -208.9564 -192.8921 23.4585 0.4788 3.7369

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