GENERAL INFO

Title: 000141467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 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: -383.805027510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5405 0.0003 -0.0004 3.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9983 -25.9386 -25.9384 -0.0013 -0.0014 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -383.805028125 Eh
Zero-point correction 0.031419 Eh
Thermal correction to Energy 0.035746 Eh
Thermal correction to Enthalpy 0.036690 Eh
Thermal correction to Gibbs Free Energy 0.005610 Eh
Sum of electronic and zero-point Energies -383.773609 Eh
Sum of electronic and thermal Energies -383.769282 Eh
Sum of electronic and thermal Enthalpies -383.768338 Eh
Sum of electronic and thermal Free Energies -383.799418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5405 0.0003 0.0002 3.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3725 -25.9383 -25.9387 0.0010 0.0003 -0.0001

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