GENERAL INFO

Title: 000297538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20OSi
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: -1137.55502278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1945 -1.0014 -1.5543 2.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2058 -127.1101 -136.0546 -0.4867 2.9753 -9.8285

JOB |

Energies

Energy Value Units
SCF Done: -1137.55487850 Eh
Zero-point correction 0.335553 Eh
Thermal correction to Energy 0.356158 Eh
Thermal correction to Enthalpy 0.357102 Eh
Thermal correction to Gibbs Free Energy 0.283027 Eh
Sum of electronic and zero-point Energies -1137.219326 Eh
Sum of electronic and thermal Energies -1137.198720 Eh
Sum of electronic and thermal Enthalpies -1137.197776 Eh
Sum of electronic and thermal Free Energies -1137.271851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6093 0.3390 1.4633 2.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3489 -125.8053 -137.8530 -1.8874 0.2429 -9.2533

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