GENERAL INFO

Title: 000298031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22ClNO5
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: -1398.24305805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2091 -0.1748 2.4145 5.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8566 -120.4744 -128.6929 -2.9188 2.1397 1.8197

JOB |

Energies

Energy Value Units
SCF Done: -1398.24308397 Eh
Zero-point correction 0.343452 Eh
Thermal correction to Energy 0.365566 Eh
Thermal correction to Enthalpy 0.366511 Eh
Thermal correction to Gibbs Free Energy 0.290566 Eh
Sum of electronic and zero-point Energies -1397.899632 Eh
Sum of electronic and thermal Energies -1397.877518 Eh
Sum of electronic and thermal Enthalpies -1397.876573 Eh
Sum of electronic and thermal Free Energies -1397.952518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8770 1.5244 2.6227 5.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7885 -123.9726 -126.0501 -5.4874 -2.1201 -4.8381

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