GENERAL INFO

Title: 000075988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -637.139285018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5469 1.5042 -0.0001 2.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4884 -60.6356 -55.4997 -5.5946 0.0013 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -637.139246022 Eh
Zero-point correction 0.160704 Eh
Thermal correction to Energy 0.173288 Eh
Thermal correction to Enthalpy 0.174232 Eh
Thermal correction to Gibbs Free Energy 0.121756 Eh
Sum of electronic and zero-point Energies -636.978542 Eh
Sum of electronic and thermal Energies -636.965958 Eh
Sum of electronic and thermal Enthalpies -636.965014 Eh
Sum of electronic and thermal Free Energies -637.017490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4772 1.5725 -0.0001 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6406 -61.1734 -55.5001 5.5224 -0.0006 0.0013

Report data Creative Commons License
This HTML file Creative Commons License