GENERAL INFO

Title: 000170060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102611
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: -1824.59380376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3545 0.0610 4.3615 5.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6988 -176.6033 -162.8447 -13.9434 1.2661 10.1190

JOB |

Energies

Energy Value Units
SCF Done: -1824.59390904 Eh
Zero-point correction 0.330268 Eh
Thermal correction to Energy 0.359189 Eh
Thermal correction to Enthalpy 0.360134 Eh
Thermal correction to Gibbs Free Energy 0.265203 Eh
Sum of electronic and zero-point Energies -1824.263641 Eh
Sum of electronic and thermal Energies -1824.234720 Eh
Sum of electronic and thermal Enthalpies -1824.233776 Eh
Sum of electronic and thermal Free Energies -1824.328706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0638 -2.1598 -4.0279 5.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5014 -183.5546 -160.1538 12.6980 -14.1138 2.5683

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