GENERAL INFO

Title: 000137236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -595.873777266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0009 0.0002 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5425 -50.5550 -50.5638 -0.0011 -0.0018 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -595.873773546 Eh
Zero-point correction 0.075234 Eh
Thermal correction to Energy 0.086519 Eh
Thermal correction to Enthalpy 0.087463 Eh
Thermal correction to Gibbs Free Energy 0.038373 Eh
Sum of electronic and zero-point Energies -595.798540 Eh
Sum of electronic and thermal Energies -595.787255 Eh
Sum of electronic and thermal Enthalpies -595.786310 Eh
Sum of electronic and thermal Free Energies -595.835400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0009 0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5430 -50.5549 -50.5638 0.0008 -0.0001 0.0005

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