GENERAL INFO

Title: 000262859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14OSi
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: -715.356825062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8145 1.0898 0.0012 1.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1704 -74.5995 -78.6953 -2.7597 0.0022 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -715.356829685 Eh
Zero-point correction 0.202630 Eh
Thermal correction to Energy 0.216401 Eh
Thermal correction to Enthalpy 0.217345 Eh
Thermal correction to Gibbs Free Energy 0.161669 Eh
Sum of electronic and zero-point Energies -715.154200 Eh
Sum of electronic and thermal Energies -715.140429 Eh
Sum of electronic and thermal Enthalpies -715.139485 Eh
Sum of electronic and thermal Free Energies -715.195161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8075 -1.0951 -0.0003 1.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7418 -74.4524 -78.6953 -3.2074 -0.0008 -0.0002

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