GENERAL INFO

Title: 000144022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -522.402296119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4426 0.0083 0.1498 1.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0465 -45.5967 -53.5299 0.0222 1.3206 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -522.402300603 Eh
Zero-point correction 0.118607 Eh
Thermal correction to Energy 0.125253 Eh
Thermal correction to Enthalpy 0.126197 Eh
Thermal correction to Gibbs Free Energy 0.087824 Eh
Sum of electronic and zero-point Energies -522.283694 Eh
Sum of electronic and thermal Energies -522.277048 Eh
Sum of electronic and thermal Enthalpies -522.276104 Eh
Sum of electronic and thermal Free Energies -522.314476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4501 0.0007 0.0230 1.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4804 -45.5966 -53.6798 0.0045 -0.0611 0.0031

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