GENERAL INFO

Title: 000297521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34OSi
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: -993.702992756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.6546 -0.8109 1.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1464 -121.2266 -123.6916 -2.7102 -1.9059 -1.9260

JOB |

Energies

Energy Value Units
SCF Done: -993.703058928 Eh
Zero-point correction 0.465086 Eh
Thermal correction to Energy 0.488584 Eh
Thermal correction to Enthalpy 0.489528 Eh
Thermal correction to Gibbs Free Energy 0.410600 Eh
Sum of electronic and zero-point Energies -993.237973 Eh
Sum of electronic and thermal Energies -993.214475 Eh
Sum of electronic and thermal Enthalpies -993.213531 Eh
Sum of electronic and thermal Free Energies -993.292459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 0.6391 0.8172 1.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6892 -120.7814 -123.7799 2.4631 -2.0225 1.6660

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