GENERAL INFO

Title: 000076637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 24 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: -1445.34778227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 0.0090 0.0046 0.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9563 -177.7461 -173.6638 0.6724 0.7294 -2.8632

JOB |

Energies

Energy Value Units
SCF Done: -1445.34766852 Eh
Zero-point correction 0.437431 Eh
Thermal correction to Energy 0.464066 Eh
Thermal correction to Enthalpy 0.465010 Eh
Thermal correction to Gibbs Free Energy 0.375666 Eh
Sum of electronic and zero-point Energies -1444.910237 Eh
Sum of electronic and thermal Energies -1444.883602 Eh
Sum of electronic and thermal Enthalpies -1444.882658 Eh
Sum of electronic and thermal Free Energies -1444.972002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0400 0.0011 -0.0105 0.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9556 -172.2563 -179.1538 0.4237 -0.9294 0.6527

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