GENERAL INFO

Title: 000083378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -524.780120074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2856 -0.1688 0.0000 1.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8027 -50.8912 -52.8374 2.0721 0.0009 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -524.780144847 Eh
Zero-point correction 0.155726 Eh
Thermal correction to Energy 0.167145 Eh
Thermal correction to Enthalpy 0.168089 Eh
Thermal correction to Gibbs Free Energy 0.119161 Eh
Sum of electronic and zero-point Energies -524.624418 Eh
Sum of electronic and thermal Energies -524.613000 Eh
Sum of electronic and thermal Enthalpies -524.612056 Eh
Sum of electronic and thermal Free Energies -524.660983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2920 -0.1090 0.0000 1.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3098 -51.0753 -52.8374 2.1311 0.0010 0.0009

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