GENERAL INFO

Title: 000084795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 19 N 3 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: -693.062271658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 0.0484 -0.6456 0.6686

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5584 -69.7701 -72.3149 -0.1567 0.5772 0.1915

JOB |

Energies

Energy Value Units
SCF Done: -693.062213154 Eh
Zero-point correction 0.251749 Eh
Thermal correction to Energy 0.267173 Eh
Thermal correction to Enthalpy 0.268117 Eh
Thermal correction to Gibbs Free Energy 0.209749 Eh
Sum of electronic and zero-point Energies -692.810465 Eh
Sum of electronic and thermal Energies -692.795040 Eh
Sum of electronic and thermal Enthalpies -692.794096 Eh
Sum of electronic and thermal Free Energies -692.852464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 -0.1604 0.6506 0.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7377 -70.5862 -72.3051 -0.0292 -0.0164 0.6022

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