GENERAL INFO

Title: 000144931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 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: -577.665848926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6072 0.0011 0.0054 5.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5106 -54.7308 -54.7336 -0.0027 0.0362 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -577.665848079 Eh
Zero-point correction 0.128374 Eh
Thermal correction to Energy 0.139948 Eh
Thermal correction to Enthalpy 0.140892 Eh
Thermal correction to Gibbs Free Energy 0.090943 Eh
Sum of electronic and zero-point Energies -577.537474 Eh
Sum of electronic and thermal Energies -577.525900 Eh
Sum of electronic and thermal Enthalpies -577.524956 Eh
Sum of electronic and thermal Free Energies -577.574905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6072 0.0007 -0.0013 5.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9217 -54.7304 -54.7339 0.0029 0.0146 0.0000

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