GENERAL INFO

Title: D_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1897
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: -983.351838610 Eh
low model 0.164770305823 Eh
high model -983.351838610258 Eh
low real 0.233185746552 Eh
Oniom : Extrapolated energy -983.283423169529 Eh
Zero-point correction 0.759533 Eh
Thermal correction to Energy 0.795537 Eh
Thermal correction to Enthalpy 0.796481 Eh
Thermal correction to Gibbs Free Energy 0.693552 Eh
Sum of electronic and zero-point Energies -982.523890 Eh
Sum of electronic and thermal Energies -982.487886 Eh
Sum of electronic and thermal Enthalpies -982.486942 Eh
Sum of electronic and thermal Free Energies -982.589871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3195 6.2844 -18.4524 20.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2370 -112.8443 -31.6021 3.5019 -12.8901 -18.4547

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