GENERAL INFO

Title: 000135976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 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: -1212.25508735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9956 -144.2657 -144.2797 -0.0011 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1212.25508798 Eh
Zero-point correction 0.316606 Eh
Thermal correction to Energy 0.335323 Eh
Thermal correction to Enthalpy 0.336267 Eh
Thermal correction to Gibbs Free Energy 0.269416 Eh
Sum of electronic and zero-point Energies -1211.938482 Eh
Sum of electronic and thermal Energies -1211.919765 Eh
Sum of electronic and thermal Enthalpies -1211.918821 Eh
Sum of electronic and thermal Free Energies -1211.985672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9956 -144.2657 -144.2797 -0.0018 0.0004 -0.0001

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