GENERAL INFO

Title: 000015771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 O 1 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: -523.900636482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2068 -0.0082 1.6470 1.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6652 -46.8104 -48.7424 0.0097 -1.5759 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -523.900631952 Eh
Zero-point correction 0.151082 Eh
Thermal correction to Energy 0.161914 Eh
Thermal correction to Enthalpy 0.162858 Eh
Thermal correction to Gibbs Free Energy 0.115158 Eh
Sum of electronic and zero-point Energies -523.749550 Eh
Sum of electronic and thermal Energies -523.738718 Eh
Sum of electronic and thermal Enthalpies -523.737774 Eh
Sum of electronic and thermal Free Energies -523.785473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2048 -1.6469 0.0385 1.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6955 -48.9236 -46.8116 -1.7167 0.0399 0.0500

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