GENERAL INFO

Title: 000137533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -526.019012091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 -0.0472 0.0000 0.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4387 -52.7804 -53.7162 -0.2329 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -526.019008400 Eh
Zero-point correction 0.182181 Eh
Thermal correction to Energy 0.192428 Eh
Thermal correction to Enthalpy 0.193373 Eh
Thermal correction to Gibbs Free Energy 0.147429 Eh
Sum of electronic and zero-point Energies -525.836828 Eh
Sum of electronic and thermal Energies -525.826580 Eh
Sum of electronic and thermal Enthalpies -525.825636 Eh
Sum of electronic and thermal Free Energies -525.871579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4058 0.0373 0.0000 0.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5472 -52.7682 -53.7162 0.2153 0.0000 0.0000

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