GENERAL INFO

Title: 000017006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 Cl 1 N 2 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: -1719.99762829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5767 -0.8949 -4.4659 6.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2519 -185.5355 -170.4128 -8.7279 -0.7390 9.9548

JOB |

Energies

Energy Value Units
SCF Done: -1719.99757778 Eh
Zero-point correction 0.409703 Eh
Thermal correction to Energy 0.438796 Eh
Thermal correction to Enthalpy 0.439740 Eh
Thermal correction to Gibbs Free Energy 0.345374 Eh
Sum of electronic and zero-point Energies -1719.587875 Eh
Sum of electronic and thermal Energies -1719.558782 Eh
Sum of electronic and thermal Enthalpies -1719.557837 Eh
Sum of electronic and thermal Free Energies -1719.652204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4820 0.1953 4.6439 6.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8806 -186.7241 -167.6225 9.7155 2.7606 7.1370

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