GENERAL INFO

Title: 000085940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1824.60927865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9743 -0.8339 0.0735 1.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2504 -173.5516 -166.9694 37.0368 -6.7586 -17.7976

JOB |

Energies

Energy Value Units
SCF Done: -1824.60929202 Eh
Zero-point correction 0.331050 Eh
Thermal correction to Energy 0.359409 Eh
Thermal correction to Enthalpy 0.360353 Eh
Thermal correction to Gibbs Free Energy 0.268216 Eh
Sum of electronic and zero-point Energies -1824.278242 Eh
Sum of electronic and thermal Energies -1824.249883 Eh
Sum of electronic and thermal Enthalpies -1824.248939 Eh
Sum of electronic and thermal Free Energies -1824.341076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 0.6876 -0.0581 1.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9481 -154.2210 -177.5507 -31.5674 5.9727 -8.7560

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