GENERAL INFO

Title: 000077383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 21 N 3 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: -732.331820651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4494 -0.0257 -0.0782 0.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8279 -76.8737 -77.2136 0.0266 -0.8801 0.0532

JOB |

Energies

Energy Value Units
SCF Done: -732.331644690 Eh
Zero-point correction 0.280484 Eh
Thermal correction to Energy 0.297658 Eh
Thermal correction to Enthalpy 0.298602 Eh
Thermal correction to Gibbs Free Energy 0.236831 Eh
Sum of electronic and zero-point Energies -732.051161 Eh
Sum of electronic and thermal Energies -732.033986 Eh
Sum of electronic and thermal Enthalpies -732.033042 Eh
Sum of electronic and thermal Free Energies -732.094814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0309 -0.4539 -0.0461 0.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8749 -77.3753 -77.7162 -0.0134 0.0371 -0.8909

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