GENERAL INFO

Title: 000190223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 35 N 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: -935.762943443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5777 -0.8210 -0.6601 1.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7952 -111.7432 -119.5713 1.0644 3.3830 2.6329

JOB |

Energies

Energy Value Units
SCF Done: -935.763226591 Eh
Zero-point correction 0.471252 Eh
Thermal correction to Energy 0.497287 Eh
Thermal correction to Enthalpy 0.498232 Eh
Thermal correction to Gibbs Free Energy 0.409971 Eh
Sum of electronic and zero-point Energies -935.291975 Eh
Sum of electronic and thermal Energies -935.265939 Eh
Sum of electronic and thermal Enthalpies -935.264995 Eh
Sum of electronic and thermal Free Energies -935.353256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9914 0.1350 -0.6651 1.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1542 -120.3654 -119.6112 -5.5130 -0.7757 4.2447

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