GENERAL INFO

Title: 000132976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 2 N 2 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: -2100.69961743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 -1.2727 1.3962 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7113 -158.2867 -175.3152 8.3309 2.6308 -9.1356

JOB |

Energies

Energy Value Units
SCF Done: -2100.69968610 Eh
Zero-point correction 0.333836 Eh
Thermal correction to Energy 0.360257 Eh
Thermal correction to Enthalpy 0.361202 Eh
Thermal correction to Gibbs Free Energy 0.273288 Eh
Sum of electronic and zero-point Energies -2100.365850 Eh
Sum of electronic and thermal Energies -2100.339429 Eh
Sum of electronic and thermal Enthalpies -2100.338484 Eh
Sum of electronic and thermal Free Energies -2100.426398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6324 1.3249 1.2269 1.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5172 -154.2424 -177.3926 3.1027 -5.0289 6.4411

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