GENERAL INFO

Title: 000162139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 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: -1825.96871807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0283 0.9040 0.9240 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.5573 -182.4564 -175.9651 11.2556 -0.0529 -1.7471

JOB |

Energies

Energy Value Units
SCF Done: -1825.96862800 Eh
Zero-point correction 0.357568 Eh
Thermal correction to Energy 0.385586 Eh
Thermal correction to Enthalpy 0.386530 Eh
Thermal correction to Gibbs Free Energy 0.292558 Eh
Sum of electronic and zero-point Energies -1825.611060 Eh
Sum of electronic and thermal Energies -1825.583042 Eh
Sum of electronic and thermal Enthalpies -1825.582098 Eh
Sum of electronic and thermal Free Energies -1825.676070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0295 -0.5555 -1.1643 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7710 -181.9191 -177.2095 -12.5121 -2.1942 -2.8988

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