GENERAL INFO

Title: 000013075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -983.451649728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 0.0008 1.4968 1.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5879 -97.0188 -104.1222 -0.0015 5.2240 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -983.451600812 Eh
Zero-point correction 0.297812 Eh
Thermal correction to Energy 0.317162 Eh
Thermal correction to Enthalpy 0.318106 Eh
Thermal correction to Gibbs Free Energy 0.246153 Eh
Sum of electronic and zero-point Energies -983.153789 Eh
Sum of electronic and thermal Energies -983.134439 Eh
Sum of electronic and thermal Enthalpies -983.133495 Eh
Sum of electronic and thermal Free Energies -983.205448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0949 -0.0016 1.4530 1.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5833 -97.0183 -103.7414 0.0042 -5.3611 0.0070

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