GENERAL INFO

Title: 000180224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -1386.10527457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6543 -0.8919 -2.1949 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0946 -156.2375 -167.0974 -0.4312 -12.1192 -7.6840

JOB |

Energies

Energy Value Units
SCF Done: -1386.10534385 Eh
Zero-point correction 0.465852 Eh
Thermal correction to Energy 0.493449 Eh
Thermal correction to Enthalpy 0.494393 Eh
Thermal correction to Gibbs Free Energy 0.411425 Eh
Sum of electronic and zero-point Energies -1385.639492 Eh
Sum of electronic and thermal Energies -1385.611895 Eh
Sum of electronic and thermal Enthalpies -1385.610951 Eh
Sum of electronic and thermal Free Energies -1385.693918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5360 0.3820 -2.3688 2.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2081 -152.8486 -170.9850 2.7919 10.0827 4.7935

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