GENERAL INFO

Title: 000070434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 6 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: -330.937999377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7320 0.0000 -0.0001 0.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6275 -23.1690 -23.1689 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -330.938000992 Eh
Zero-point correction 0.059799 Eh
Thermal correction to Energy 0.064093 Eh
Thermal correction to Enthalpy 0.065037 Eh
Thermal correction to Gibbs Free Energy 0.034714 Eh
Sum of electronic and zero-point Energies -330.878202 Eh
Sum of electronic and thermal Energies -330.873908 Eh
Sum of electronic and thermal Enthalpies -330.872964 Eh
Sum of electronic and thermal Free Energies -330.903287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 -0.0001 0.0000 0.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1833 -23.1690 -23.1689 0.0000 -0.0001 0.0000

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