GENERAL INFO

Title: 000139230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 Si 2
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: -618.941497275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0010 -0.0004 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4915 -35.3869 -35.3911 0.0010 0.0330 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -618.941494261 Eh
Zero-point correction 0.034668 Eh
Thermal correction to Energy 0.040183 Eh
Thermal correction to Enthalpy 0.041128 Eh
Thermal correction to Gibbs Free Energy 0.006931 Eh
Sum of electronic and zero-point Energies -618.906827 Eh
Sum of electronic and thermal Energies -618.901311 Eh
Sum of electronic and thermal Enthalpies -618.900367 Eh
Sum of electronic and thermal Free Energies -618.934563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0011 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4915 -35.3918 -35.3865 0.0089 0.0030 0.0000

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