GENERAL INFO

Title: 000105543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 O 3 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1076.75289522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5727 -0.4261 -2.2860 2.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4087 -103.2345 -115.6176 -6.9977 -6.3855 4.3421

JOB |

Energies

Energy Value Units
SCF Done: -1076.75289058 Eh
Zero-point correction 0.318290 Eh
Thermal correction to Energy 0.340865 Eh
Thermal correction to Enthalpy 0.341810 Eh
Thermal correction to Gibbs Free Energy 0.260347 Eh
Sum of electronic and zero-point Energies -1076.434601 Eh
Sum of electronic and thermal Energies -1076.412025 Eh
Sum of electronic and thermal Enthalpies -1076.411081 Eh
Sum of electronic and thermal Free Energies -1076.492544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4465 0.0732 -2.4054 2.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8613 -105.6159 -114.4270 -6.2002 6.5000 -5.6927

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