GENERAL INFO

Title: 000250813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24Cl2N2O5
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: -1952.21387411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5540 2.8124 5.3886 6.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5110 -147.3119 -172.2469 -13.8114 2.0310 -2.2770

JOB |

Energies

Energy Value Units
SCF Done: -1952.21384592 Eh
Zero-point correction 0.377752 Eh
Thermal correction to Energy 0.404866 Eh
Thermal correction to Enthalpy 0.405810 Eh
Thermal correction to Gibbs Free Energy 0.312788 Eh
Sum of electronic and zero-point Energies -1951.836094 Eh
Sum of electronic and thermal Energies -1951.808980 Eh
Sum of electronic and thermal Enthalpies -1951.808036 Eh
Sum of electronic and thermal Free Energies -1951.901058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5672 3.3812 4.6191 6.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7248 -143.2505 -172.5280 -9.4363 3.8806 -9.0864

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