GENERAL INFO

Title: E_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 38 H 44 N 1 O 2 Si 1
Calculation type: Single point Minimum
Method(s): ONIOM M062X UFF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1 1 1 1 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -983.345688212 Eh
low model 0.143900661701 Eh
high model -983.345688212093 Eh
low real 0.216797222980 Eh
Oniom : Extrapolated energy -983.272791650814 Eh
Zero-point correction 0.756548 Eh
Thermal correction to Energy 0.793947 Eh
Thermal correction to Enthalpy 0.794891 Eh
Thermal correction to Gibbs Free Energy 0.685037 Eh
Sum of electronic and zero-point Energies -982.516244 Eh
Sum of electronic and thermal Energies -982.478845 Eh
Sum of electronic and thermal Enthalpies -982.477901 Eh
Sum of electronic and thermal Free Energies -982.587754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8363 9.7194 -17.2259 19.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6124 -108.5528 -20.2317 -5.2841 11.8690 -26.6042

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