GENERAL INFO

Title: 000042801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 4 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: -1499.19209244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3970 -2.0521 -0.2855 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7820 -158.3482 -169.8752 -9.8582 -8.2246 0.4311

JOB |

Energies

Energy Value Units
SCF Done: -1499.19198791 Eh
Zero-point correction 0.466810 Eh
Thermal correction to Energy 0.495586 Eh
Thermal correction to Enthalpy 0.496530 Eh
Thermal correction to Gibbs Free Energy 0.402568 Eh
Sum of electronic and zero-point Energies -1498.725178 Eh
Sum of electronic and thermal Energies -1498.696402 Eh
Sum of electronic and thermal Enthalpies -1498.695458 Eh
Sum of electronic and thermal Free Energies -1498.789420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0171 -2.0020 -0.6609 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5765 -162.3756 -168.4676 -10.4948 -9.7500 1.0118

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