GENERAL INFO

Title: 000030743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -888.984540815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9602 4.6931 1.1871 6.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0609 -70.5430 -89.7071 2.0714 -9.1572 -4.0949

JOB |

Energies

Energy Value Units
SCF Done: -888.984577299 Eh
Zero-point correction 0.329840 Eh
Thermal correction to Energy 0.349527 Eh
Thermal correction to Enthalpy 0.350471 Eh
Thermal correction to Gibbs Free Energy 0.280673 Eh
Sum of electronic and zero-point Energies -888.654737 Eh
Sum of electronic and thermal Energies -888.635050 Eh
Sum of electronic and thermal Enthalpies -888.634106 Eh
Sum of electronic and thermal Free Energies -888.703904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6562 5.2029 -1.5568 6.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7640 -69.0779 -90.5445 -2.3384 -8.6611 3.2103

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