GENERAL INFO

Title: 000093969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -2122.85566412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1638 3.5493 -0.2566 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0511 -171.1608 -184.6951 -6.7687 -15.2772 4.9702

JOB |

Energies

Energy Value Units
SCF Done: -2122.85568676 Eh
Zero-point correction 0.349508 Eh
Thermal correction to Energy 0.377484 Eh
Thermal correction to Enthalpy 0.378428 Eh
Thermal correction to Gibbs Free Energy 0.287273 Eh
Sum of electronic and zero-point Energies -2122.506179 Eh
Sum of electronic and thermal Energies -2122.478203 Eh
Sum of electronic and thermal Enthalpies -2122.477259 Eh
Sum of electronic and thermal Free Energies -2122.568414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2847 3.4958 0.3859 3.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3825 -166.3484 -181.2991 -5.0120 -9.0085 -13.4055

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