GENERAL INFO

Title: 000066100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 28 N 4 Si 4
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: -1697.49467193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0027 0.0028 0.0047

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4246 -130.5003 -126.9009 0.0265 0.0481 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -1697.49475584 Eh
Zero-point correction 0.361773 Eh
Thermal correction to Energy 0.389260 Eh
Thermal correction to Enthalpy 0.390204 Eh
Thermal correction to Gibbs Free Energy 0.305777 Eh
Sum of electronic and zero-point Energies -1697.132983 Eh
Sum of electronic and thermal Energies -1697.105496 Eh
Sum of electronic and thermal Enthalpies -1697.104552 Eh
Sum of electronic and thermal Free Energies -1697.188979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0036 0.0029 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4676 -130.4476 -126.9043 -0.0450 0.0089 -0.0206

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