GENERAL INFO

Title: 000014456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 3 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: -674.215588396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1516 -0.2805 -1.4375 1.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4385 -53.4473 -54.3660 1.8320 -0.1976 -3.9999

JOB |

Energies

Energy Value Units
SCF Done: -674.215525590 Eh
Zero-point correction 0.161050 Eh
Thermal correction to Energy 0.174545 Eh
Thermal correction to Enthalpy 0.175489 Eh
Thermal correction to Gibbs Free Energy 0.119141 Eh
Sum of electronic and zero-point Energies -674.054475 Eh
Sum of electronic and thermal Energies -674.040981 Eh
Sum of electronic and thermal Enthalpies -674.040036 Eh
Sum of electronic and thermal Free Energies -674.096385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7898 0.6052 -1.5753 1.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2371 -54.9664 -55.4839 2.2643 -1.7221 -3.1637

Report data Creative Commons License
This HTML file Creative Commons License