GENERAL INFO

Title: 000065891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 Cl 2 N 1 O 5
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: -1742.23190103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7090 -1.3568 4.4737 5.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8677 -140.7935 -125.1185 0.9829 -1.5778 7.9045

JOB |

Energies

Energy Value Units
SCF Done: -1742.23192208 Eh
Zero-point correction 0.295772 Eh
Thermal correction to Energy 0.316489 Eh
Thermal correction to Enthalpy 0.317433 Eh
Thermal correction to Gibbs Free Energy 0.243823 Eh
Sum of electronic and zero-point Energies -1741.936150 Eh
Sum of electronic and thermal Energies -1741.915433 Eh
Sum of electronic and thermal Enthalpies -1741.914489 Eh
Sum of electronic and thermal Free Energies -1741.988099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7989 3.2842 -3.2244 5.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9181 -143.8807 -121.6630 -3.8440 2.5975 -0.8924

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