GENERAL INFO

Title: 000186271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 2 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: -1174.68565357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3660 2.1698 2.4055 3.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9672 -132.5469 -140.0179 3.7060 4.9015 -6.3933

JOB |

Energies

Energy Value Units
SCF Done: -1174.68573292 Eh
Zero-point correction 0.333130 Eh
Thermal correction to Energy 0.354795 Eh
Thermal correction to Enthalpy 0.355739 Eh
Thermal correction to Gibbs Free Energy 0.282073 Eh
Sum of electronic and zero-point Energies -1174.352603 Eh
Sum of electronic and thermal Energies -1174.330938 Eh
Sum of electronic and thermal Enthalpies -1174.329994 Eh
Sum of electronic and thermal Free Energies -1174.403660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 0.2127 -3.3917 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3021 -128.9139 -145.1826 -2.2678 -2.0963 4.2000

Report data Creative Commons License
This HTML file Creative Commons License