GENERAL INFO

Title: 000090120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -640.421496614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 1.0025 -0.4330 1.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5531 -65.8211 -64.1770 0.4318 0.2951 -0.0884

JOB |

Energies

Energy Value Units
SCF Done: -640.421506626 Eh
Zero-point correction 0.210228 Eh
Thermal correction to Energy 0.223687 Eh
Thermal correction to Enthalpy 0.224631 Eh
Thermal correction to Gibbs Free Energy 0.170996 Eh
Sum of electronic and zero-point Energies -640.211279 Eh
Sum of electronic and thermal Energies -640.197820 Eh
Sum of electronic and thermal Enthalpies -640.196875 Eh
Sum of electronic and thermal Free Energies -640.250511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1730 1.0416 0.3121 1.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4563 -65.8993 -64.2651 -0.2164 0.3064 0.2417

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