GENERAL INFO

Title: 000079315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 1 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: -601.178156110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 1.4498 0.3022 1.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0777 -56.8392 -60.1732 0.3883 0.4849 0.3420

JOB |

Energies

Energy Value Units
SCF Done: -601.178161832 Eh
Zero-point correction 0.184442 Eh
Thermal correction to Energy 0.197263 Eh
Thermal correction to Enthalpy 0.198207 Eh
Thermal correction to Gibbs Free Energy 0.144627 Eh
Sum of electronic and zero-point Energies -600.993720 Eh
Sum of electronic and thermal Energies -600.980899 Eh
Sum of electronic and thermal Enthalpies -600.979955 Eh
Sum of electronic and thermal Free Energies -601.033535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0821 -1.4884 0.1306 1.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3903 -56.8534 -60.2363 1.2131 -0.0662 0.0734

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