GENERAL INFO

Title: 000137237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -559.097299123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0001 0.5066 0.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6990 -46.6957 -52.6634 -0.0033 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -559.097302191 Eh
Zero-point correction 0.093341 Eh
Thermal correction to Energy 0.104099 Eh
Thermal correction to Enthalpy 0.105044 Eh
Thermal correction to Gibbs Free Energy 0.057530 Eh
Sum of electronic and zero-point Energies -559.003961 Eh
Sum of electronic and thermal Energies -558.993203 Eh
Sum of electronic and thermal Enthalpies -558.992259 Eh
Sum of electronic and thermal Free Energies -559.039772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 0.5064 0.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6933 -46.7009 -52.7942 -0.0018 0.0013 -0.0010

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