GENERAL INFO

Title: 000141651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 Si 2
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: -1081.75757372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.0042 0.3969 0.3969

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8124 -98.8704 -107.2672 -0.4582 -0.0513 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -1081.75756568 Eh
Zero-point correction 0.297927 Eh
Thermal correction to Energy 0.318868 Eh
Thermal correction to Enthalpy 0.319812 Eh
Thermal correction to Gibbs Free Energy 0.247757 Eh
Sum of electronic and zero-point Energies -1081.459639 Eh
Sum of electronic and thermal Energies -1081.438698 Eh
Sum of electronic and thermal Enthalpies -1081.437754 Eh
Sum of electronic and thermal Free Energies -1081.509809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.0022 0.3970 0.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7936 -98.8899 -107.2007 -0.2250 0.0031 0.0087

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