GENERAL INFO

Title: 000016241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -791.987877431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1359 -0.4987 -1.4394 1.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5982 -74.7837 -73.9316 1.5131 -2.0767 -3.1034

JOB |

Energies

Energy Value Units
SCF Done: -791.987775928 Eh
Zero-point correction 0.245212 Eh
Thermal correction to Energy 0.260464 Eh
Thermal correction to Enthalpy 0.261408 Eh
Thermal correction to Gibbs Free Energy 0.201111 Eh
Sum of electronic and zero-point Energies -791.742564 Eh
Sum of electronic and thermal Energies -791.727312 Eh
Sum of electronic and thermal Enthalpies -791.726368 Eh
Sum of electronic and thermal Free Energies -791.786664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8102 -0.7179 -1.5625 1.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4640 -74.4479 -73.7226 -1.9654 3.3622 -0.5263

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