GENERAL INFO

Title: 000078557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -923.797306485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2022 -0.2205 -0.1528 0.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3869 -104.9416 -102.4488 0.0761 0.0538 -2.7593

JOB |

Energies

Energy Value Units
SCF Done: -923.797155203 Eh
Zero-point correction 0.333493 Eh
Thermal correction to Energy 0.353769 Eh
Thermal correction to Enthalpy 0.354714 Eh
Thermal correction to Gibbs Free Energy 0.284345 Eh
Sum of electronic and zero-point Energies -923.463662 Eh
Sum of electronic and thermal Energies -923.443386 Eh
Sum of electronic and thermal Enthalpies -923.442442 Eh
Sum of electronic and thermal Free Energies -923.512810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1708 0.0178 -0.2897 0.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5202 -100.6722 -106.6875 0.0042 -0.5907 0.0159

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