GENERAL INFO

Title: 000043654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 6 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: -1339.11959160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4256 5.4871 -1.2423 12.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5238 -130.1834 -133.2170 -2.3038 4.3716 -1.7376

JOB |

Energies

Energy Value Units
SCF Done: -1339.11962162 Eh
Zero-point correction 0.322656 Eh
Thermal correction to Energy 0.343820 Eh
Thermal correction to Enthalpy 0.344764 Eh
Thermal correction to Gibbs Free Energy 0.271122 Eh
Sum of electronic and zero-point Energies -1338.796966 Eh
Sum of electronic and thermal Energies -1338.775801 Eh
Sum of electronic and thermal Enthalpies -1338.774857 Eh
Sum of electronic and thermal Free Energies -1338.848499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2157 -6.0061 0.5661 12.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8831 -130.1545 -134.0929 -3.9528 -2.3098 0.6633

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