GENERAL INFO

Title: 000088005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 O 4 Si 3
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: -1720.66944874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4746 -1.4982 0.6402 1.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2832 -148.8473 -142.2062 3.0322 -3.3923 -0.8554

JOB |

Energies

Energy Value Units
SCF Done: -1720.66934314 Eh
Zero-point correction 0.434596 Eh
Thermal correction to Energy 0.467024 Eh
Thermal correction to Enthalpy 0.467968 Eh
Thermal correction to Gibbs Free Energy 0.366031 Eh
Sum of electronic and zero-point Energies -1720.234747 Eh
Sum of electronic and thermal Energies -1720.202319 Eh
Sum of electronic and thermal Enthalpies -1720.201375 Eh
Sum of electronic and thermal Free Energies -1720.303312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4565 -1.2485 -1.0538 1.6964

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6315 -149.5135 -141.3507 -3.9344 -1.2663 -1.5498

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