GENERAL INFO

Title: 000139420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -638.003966403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0807 0.1199 -0.1657 0.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8018 -64.7793 -61.3326 1.2386 -0.0156 0.1081

JOB |

Energies

Energy Value Units
SCF Done: -638.003962547 Eh
Zero-point correction 0.168802 Eh
Thermal correction to Energy 0.179959 Eh
Thermal correction to Enthalpy 0.180903 Eh
Thermal correction to Gibbs Free Energy 0.130969 Eh
Sum of electronic and zero-point Energies -637.835161 Eh
Sum of electronic and thermal Energies -637.824003 Eh
Sum of electronic and thermal Enthalpies -637.823059 Eh
Sum of electronic and thermal Free Energies -637.872994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 -0.1133 0.1709 0.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7337 -64.7879 -61.3503 -1.1540 0.1844 0.1990

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