GENERAL INFO

Title: 000140300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -715.367311261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1134 -1.1830 0.0073 1.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1835 -69.7943 -78.1945 -0.2384 0.0091 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -715.367287138 Eh
Zero-point correction 0.203925 Eh
Thermal correction to Energy 0.217781 Eh
Thermal correction to Enthalpy 0.218725 Eh
Thermal correction to Gibbs Free Energy 0.162414 Eh
Sum of electronic and zero-point Energies -715.163363 Eh
Sum of electronic and thermal Energies -715.149506 Eh
Sum of electronic and thermal Enthalpies -715.148562 Eh
Sum of electronic and thermal Free Energies -715.204873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1376 -1.1601 0.0042 1.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8523 -69.9676 -78.1944 0.3431 0.0049 0.0075

Report data Creative Commons License
This HTML file Creative Commons License