GENERAL INFO

Title: 000144332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1284.03009084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 -0.1985 0.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2964 -137.4659 -144.2720 0.0001 0.0017 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1284.03009082 Eh
Zero-point correction 0.464472 Eh
Thermal correction to Energy 0.492280 Eh
Thermal correction to Enthalpy 0.493224 Eh
Thermal correction to Gibbs Free Energy 0.406069 Eh
Sum of electronic and zero-point Energies -1283.565618 Eh
Sum of electronic and thermal Energies -1283.537811 Eh
Sum of electronic and thermal Enthalpies -1283.536867 Eh
Sum of electronic and thermal Free Energies -1283.624021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 0.1985 0.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2965 -137.4659 -144.3310 0.0001 -0.0028 0.0024

Report data Creative Commons License
This HTML file Creative Commons License