GENERAL INFO

Title: 000099685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -640.451600783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4991 1.0722 0.0019 1.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8903 -63.8725 -65.9434 -0.1675 0.0088 -0.0207

JOB |

Energies

Energy Value Units
SCF Done: -640.451609049 Eh
Zero-point correction 0.210792 Eh
Thermal correction to Energy 0.224530 Eh
Thermal correction to Enthalpy 0.225474 Eh
Thermal correction to Gibbs Free Energy 0.170684 Eh
Sum of electronic and zero-point Energies -640.240817 Eh
Sum of electronic and thermal Energies -640.227079 Eh
Sum of electronic and thermal Enthalpies -640.226135 Eh
Sum of electronic and thermal Free Energies -640.280925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5139 -1.0511 0.0076 1.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5926 -63.9638 -65.9433 0.2106 -0.0081 0.0101

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