GENERAL INFO

Title: /3b_tBu 3b_tbu_IM1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305525
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: -1711.77845074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4241 -2.5435 2.2539 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1902 -197.8660 -192.5809 -11.7042 -16.1781 -4.0327

JOB |

Energies

Energy Value Units
SCF Done: -1711.77845074 Eh
Zero-point correction 0.585755 Eh
Thermal correction to Energy 0.621067 Eh
Thermal correction to Enthalpy 0.622011 Eh
Thermal correction to Gibbs Free Energy 0.520012 Eh
Sum of electronic and zero-point Energies -1711.192696 Eh
Sum of electronic and thermal Energies -1711.157384 Eh
Sum of electronic and thermal Enthalpies -1711.156440 Eh
Sum of electronic and thermal Free Energies -1711.258439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4241 -2.5435 2.2539 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1902 -197.8660 -192.5808 -11.7043 -16.1781 -4.0327

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