GENERAL INFO

Title: 000042542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 1 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: -1158.31745702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -0.3464 -0.9168 1.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3766 -135.5341 -143.6485 3.8454 -1.1687 0.5185

JOB |

Energies

Energy Value Units
SCF Done: -1158.31747697 Eh
Zero-point correction 0.409436 Eh
Thermal correction to Energy 0.433363 Eh
Thermal correction to Enthalpy 0.434307 Eh
Thermal correction to Gibbs Free Energy 0.350893 Eh
Sum of electronic and zero-point Energies -1157.908041 Eh
Sum of electronic and thermal Energies -1157.884114 Eh
Sum of electronic and thermal Enthalpies -1157.883170 Eh
Sum of electronic and thermal Free Energies -1157.966584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4700 -0.1085 0.9368 1.0537

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8809 -135.9828 -142.7466 -4.1344 1.2143 -2.6346

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