GENERAL INFO

Title: 000077381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -695.520427100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1347 -0.5540 0.0009 2.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6176 -68.3557 -80.1801 0.1455 0.0033 -0.0084

JOB |

Energies

Energy Value Units
SCF Done: -695.520425370 Eh
Zero-point correction 0.215994 Eh
Thermal correction to Energy 0.229636 Eh
Thermal correction to Enthalpy 0.230580 Eh
Thermal correction to Gibbs Free Energy 0.175725 Eh
Sum of electronic and zero-point Energies -695.304431 Eh
Sum of electronic and thermal Energies -695.290789 Eh
Sum of electronic and thermal Enthalpies -695.289845 Eh
Sum of electronic and thermal Free Energies -695.344700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1313 0.5666 0.0008 2.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2174 -68.3488 -80.1800 -0.0644 -0.0018 -0.0004

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