GENERAL INFO

Title: 000164078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 14 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: -559.281598618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7636 -0.0503 0.6832 1.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7427 -51.6805 -53.2379 2.9911 2.5667 -0.8966

JOB |

Energies

Energy Value Units
SCF Done: -559.281576241 Eh
Zero-point correction 0.181504 Eh
Thermal correction to Energy 0.193107 Eh
Thermal correction to Enthalpy 0.194051 Eh
Thermal correction to Gibbs Free Energy 0.144608 Eh
Sum of electronic and zero-point Energies -559.100072 Eh
Sum of electronic and thermal Energies -559.088469 Eh
Sum of electronic and thermal Enthalpies -559.087525 Eh
Sum of electronic and thermal Free Energies -559.136968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 -1.6905 0.8239 1.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1089 -49.9731 -53.6376 -3.1427 0.9625 2.3750

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