GENERAL INFO

Title: 000167693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 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: -556.861335312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6006 -0.6068 0.0021 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9292 -48.5949 -52.1901 -2.0654 0.0099 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -556.861359902 Eh
Zero-point correction 0.133292 Eh
Thermal correction to Energy 0.144214 Eh
Thermal correction to Enthalpy 0.145158 Eh
Thermal correction to Gibbs Free Energy 0.095888 Eh
Sum of electronic and zero-point Energies -556.728068 Eh
Sum of electronic and thermal Energies -556.717146 Eh
Sum of electronic and thermal Enthalpies -556.716202 Eh
Sum of electronic and thermal Free Energies -556.765472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5801 0.6884 0.0000 2.6704

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1365 -48.7220 -52.1903 -2.5130 -0.0032 0.0029

Report data Creative Commons License
This HTML file Creative Commons License