GENERAL INFO

Title: 000116924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 Cl 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: -1104.40745589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 2.7210 -1.9162 3.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4480 -93.1534 -87.2684 0.0110 0.1309 4.0378

JOB |

Energies

Energy Value Units
SCF Done: -1104.40715732 Eh
Zero-point correction 0.278099 Eh
Thermal correction to Energy 0.295095 Eh
Thermal correction to Enthalpy 0.296039 Eh
Thermal correction to Gibbs Free Energy 0.235412 Eh
Sum of electronic and zero-point Energies -1104.129059 Eh
Sum of electronic and thermal Energies -1104.112063 Eh
Sum of electronic and thermal Enthalpies -1104.111118 Eh
Sum of electronic and thermal Free Energies -1104.171745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0558 -3.1046 1.2027 3.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4544 -93.3971 -85.7559 0.1180 -0.1553 1.9805

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