GENERAL INFO

Title: 000077384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 2 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: -637.800973358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0388 -0.0006 0.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3710 -65.7178 -66.6271 0.0023 -0.9027 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -637.800994600 Eh
Zero-point correction 0.235591 Eh
Thermal correction to Energy 0.250274 Eh
Thermal correction to Enthalpy 0.251219 Eh
Thermal correction to Gibbs Free Energy 0.195147 Eh
Sum of electronic and zero-point Energies -637.565404 Eh
Sum of electronic and thermal Energies -637.550720 Eh
Sum of electronic and thermal Enthalpies -637.549776 Eh
Sum of electronic and thermal Free Energies -637.605848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0375 0.0006 0.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2144 -65.7270 -66.7841 -0.0037 -0.6618 -0.0013

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