GENERAL INFO

Title: 000269921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16Si
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: -527.243119610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 -0.0018 -0.0002 0.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5146 -55.3517 -54.9490 0.0144 0.0072 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -527.243118503 Eh
Zero-point correction 0.202369 Eh
Thermal correction to Energy 0.214606 Eh
Thermal correction to Enthalpy 0.215550 Eh
Thermal correction to Gibbs Free Energy 0.164258 Eh
Sum of electronic and zero-point Energies -527.040750 Eh
Sum of electronic and thermal Energies -527.028513 Eh
Sum of electronic and thermal Enthalpies -527.027568 Eh
Sum of electronic and thermal Free Energies -527.078860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 0.0017 0.0001 0.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5060 -55.3519 -54.9487 0.0140 -0.0024 0.0012

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