GENERAL INFO

Title: 000193415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 6
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: -973.577298220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3715 -0.4348 -1.0209 2.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0459 -110.1476 -103.0042 9.1518 -4.9649 8.7398

JOB |

Energies

Energy Value Units
SCF Done: -973.577277904 Eh
Zero-point correction 0.305616 Eh
Thermal correction to Energy 0.326866 Eh
Thermal correction to Enthalpy 0.327811 Eh
Thermal correction to Gibbs Free Energy 0.253881 Eh
Sum of electronic and zero-point Energies -973.271662 Eh
Sum of electronic and thermal Energies -973.250411 Eh
Sum of electronic and thermal Enthalpies -973.249467 Eh
Sum of electronic and thermal Free Energies -973.323397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3655 -0.9354 -0.6186 2.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0980 -101.0277 -111.3288 4.7466 -7.7457 7.3674

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