GENERAL INFO

Title: 000176432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 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: -676.347437522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2832 -4.2714 -0.0041 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6217 -67.5433 -62.4068 8.0224 -0.0301 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -676.347443090 Eh
Zero-point correction 0.186857 Eh
Thermal correction to Energy 0.200377 Eh
Thermal correction to Enthalpy 0.201321 Eh
Thermal correction to Gibbs Free Energy 0.144606 Eh
Sum of electronic and zero-point Energies -676.160586 Eh
Sum of electronic and thermal Energies -676.147066 Eh
Sum of electronic and thermal Enthalpies -676.146122 Eh
Sum of electronic and thermal Free Energies -676.202837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3248 -4.2586 0.0133 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4995 -67.8451 -62.4067 -9.3473 -0.0107 0.0084

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