GENERAL INFO

Title: 000154915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 4 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: -1139.45389114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1329 -0.8980 2.1572 2.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5144 -125.1429 -118.9213 -3.2042 4.4089 4.9055

JOB |

Energies

Energy Value Units
SCF Done: -1139.45376451 Eh
Zero-point correction 0.402875 Eh
Thermal correction to Energy 0.425504 Eh
Thermal correction to Enthalpy 0.426448 Eh
Thermal correction to Gibbs Free Energy 0.348331 Eh
Sum of electronic and zero-point Energies -1139.050890 Eh
Sum of electronic and thermal Energies -1139.028260 Eh
Sum of electronic and thermal Enthalpies -1139.027316 Eh
Sum of electronic and thermal Free Energies -1139.105434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 0.5498 -2.2728 2.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4705 -123.3072 -120.9528 2.8275 -5.1947 5.5180

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