GENERAL INFO

Title: 000140301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 23 N 1 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: -951.557173408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.2964 0.7109 0.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5975 -87.6393 -88.1787 0.0029 0.0007 -1.1214

JOB |

Energies

Energy Value Units
SCF Done: -951.557170362 Eh
Zero-point correction 0.291429 Eh
Thermal correction to Energy 0.311346 Eh
Thermal correction to Enthalpy 0.312290 Eh
Thermal correction to Gibbs Free Energy 0.242513 Eh
Sum of electronic and zero-point Energies -951.265741 Eh
Sum of electronic and thermal Energies -951.245825 Eh
Sum of electronic and thermal Enthalpies -951.244880 Eh
Sum of electronic and thermal Free Energies -951.314658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.3161 -0.7027 0.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5990 -87.6863 -88.1245 -0.0010 0.0014 -1.1194

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