GENERAL INFO

Title: 000074205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -640.198323971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1589 0.0000 -0.2852 0.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5333 -64.6001 -71.2837 0.0000 2.1502 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -640.198335861 Eh
Zero-point correction 0.198135 Eh
Thermal correction to Energy 0.210092 Eh
Thermal correction to Enthalpy 0.211037 Eh
Thermal correction to Gibbs Free Energy 0.158794 Eh
Sum of electronic and zero-point Energies -640.000201 Eh
Sum of electronic and thermal Energies -639.988244 Eh
Sum of electronic and thermal Enthalpies -639.987299 Eh
Sum of electronic and thermal Free Energies -640.039542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1527 0.0000 -0.2885 0.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5643 -64.6000 -71.3814 0.0000 -2.2283 0.0000

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