GENERAL INFO

Title: 1u_R_H.log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492840
Program: Gaussian 16 ES64L-G16RevA.03
Author: Tantillo, Dean
Formula: C28H38O7Si
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: -1905.36572593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4741 0.2323 1.4377 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6965 -199.9540 -228.6368 9.4572 -3.5589 1.6499

JOB |

Energies

Energy Value Units
SCF Done: -1905.36572593 Eh
Zero-point correction 0.621326 Eh
Thermal correction to Energy 0.660715 Eh
Thermal correction to Enthalpy 0.661659 Eh
Thermal correction to Gibbs Free Energy 0.548267 Eh
Sum of electronic and zero-point Energies -1904.744400 Eh
Sum of electronic and thermal Energies -1904.705011 Eh
Sum of electronic and thermal Enthalpies -1904.704067 Eh
Sum of electronic and thermal Free Energies -1904.817459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4742 0.2323 1.4377 4.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6965 -199.9540 -228.6369 9.4572 -3.5589 1.6499

Report data Creative Commons License
This HTML file Creative Commons License