GENERAL INFO

Title: H_gas
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/1917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: C 38 H 46 N 1 O 3 Si 1
Calculation type: Single point Structure
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: -1059.74111348 Eh
low model 0.433096250032 Eh
high model -1059.741113477678 Eh
low real 0.505232244807 Eh
Oniom : Extrapolated energy -1059.668977482904 Eh
Zero-point correction 0.784529 Eh
Thermal correction to Energy 0.823831 Eh
Thermal correction to Enthalpy 0.824775 Eh
Thermal correction to Gibbs Free Energy 0.713284 Eh
Sum of electronic and zero-point Energies -1058.884449 Eh
Sum of electronic and thermal Energies -1058.845147 Eh
Sum of electronic and thermal Enthalpies -1058.844202 Eh
Sum of electronic and thermal Free Energies -1058.955694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 11.7517 -14.0252 18.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1514 -103.0150 -57.0846 -11.4392 5.2720 -28.5087

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