GENERAL INFO

Title: 000076477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1 O 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: -1042.29557428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5689 -0.2386 -1.9245 2.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1215 -103.0399 -120.1534 -2.3846 6.3590 3.9457

JOB |

Energies

Energy Value Units
SCF Done: -1042.29553408 Eh
Zero-point correction 0.381756 Eh
Thermal correction to Energy 0.405164 Eh
Thermal correction to Enthalpy 0.406109 Eh
Thermal correction to Gibbs Free Energy 0.323018 Eh
Sum of electronic and zero-point Energies -1041.913778 Eh
Sum of electronic and thermal Energies -1041.890370 Eh
Sum of electronic and thermal Enthalpies -1041.889426 Eh
Sum of electronic and thermal Free Energies -1041.972516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5669 0.3221 -1.9133 2.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9405 -102.6764 -120.5084 -2.1500 -6.0585 -3.1565

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