GENERAL INFO

Title: 000298145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Si
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: -753.129580437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 -0.0004 -0.0016 0.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3545 -83.3546 -83.3587 -0.0187 -0.0290 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -753.129581386 Eh
Zero-point correction 0.191438 Eh
Thermal correction to Energy 0.202675 Eh
Thermal correction to Enthalpy 0.203619 Eh
Thermal correction to Gibbs Free Energy 0.152358 Eh
Sum of electronic and zero-point Energies -752.938143 Eh
Sum of electronic and thermal Energies -752.926907 Eh
Sum of electronic and thermal Enthalpies -752.925963 Eh
Sum of electronic and thermal Free Energies -752.977223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8879 -0.0009 0.0011 0.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4836 -83.3245 -83.3894 0.0328 -0.0136 -0.0100

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