GENERAL INFO

Title: 000203008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4 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: -1150.76160901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5320 2.7204 1.8469 9.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3274 -116.1407 -120.9383 -0.7969 -1.4919 -1.1598

JOB |

Energies

Energy Value Units
SCF Done: -1150.76166334 Eh
Zero-point correction 0.308226 Eh
Thermal correction to Energy 0.326682 Eh
Thermal correction to Enthalpy 0.327626 Eh
Thermal correction to Gibbs Free Energy 0.259656 Eh
Sum of electronic and zero-point Energies -1150.453437 Eh
Sum of electronic and thermal Energies -1150.434982 Eh
Sum of electronic and thermal Enthalpies -1150.434038 Eh
Sum of electronic and thermal Free Energies -1150.502007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3010 -3.5826 1.3732 9.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8075 -114.5060 -119.9090 3.1479 -0.3267 1.8171

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