GENERAL INFO

Title: 000077231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 32 N 2 O 1 Si 2
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: -1239.05430128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 -0.3106 -0.0043 0.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9820 -116.7118 -121.4510 -7.3109 -3.2174 0.4858

JOB |

Energies

Energy Value Units
SCF Done: -1239.05432562 Eh
Zero-point correction 0.426776 Eh
Thermal correction to Energy 0.453707 Eh
Thermal correction to Enthalpy 0.454652 Eh
Thermal correction to Gibbs Free Energy 0.367336 Eh
Sum of electronic and zero-point Energies -1238.627549 Eh
Sum of electronic and thermal Energies -1238.600618 Eh
Sum of electronic and thermal Enthalpies -1238.599674 Eh
Sum of electronic and thermal Free Energies -1238.686990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3261 0.0040 0.0205 0.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8404 -137.9852 -121.1967 -0.1833 0.9885 -1.0278

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