GENERAL INFO

Title: 000036258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 5 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: -1805.96031496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0842 -4.9021 5.2293 13.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9681 -187.5137 -176.7442 -11.7673 2.5437 -14.7245

JOB |

Energies

Energy Value Units
SCF Done: -1805.96033726 Eh
Zero-point correction 0.369535 Eh
Thermal correction to Energy 0.397930 Eh
Thermal correction to Enthalpy 0.398875 Eh
Thermal correction to Gibbs Free Energy 0.306509 Eh
Sum of electronic and zero-point Energies -1805.590802 Eh
Sum of electronic and thermal Energies -1805.562407 Eh
Sum of electronic and thermal Enthalpies -1805.561463 Eh
Sum of electronic and thermal Free Energies -1805.653828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9844 -5.4995 -4.8303 13.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9993 -183.9124 -179.3101 9.5990 -0.6519 16.0603

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