GENERAL INFO

Title: 000108740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 2 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: -2362.50886020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2059 -0.4356 -0.3868 14.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.7651 -185.4405 -196.1151 -15.8893 13.4705 1.7533

JOB |

Energies

Energy Value Units
SCF Done: -2362.50890773 Eh
Zero-point correction 0.378956 Eh
Thermal correction to Energy 0.411303 Eh
Thermal correction to Enthalpy 0.412247 Eh
Thermal correction to Gibbs Free Energy 0.307810 Eh
Sum of electronic and zero-point Energies -2362.129951 Eh
Sum of electronic and thermal Energies -2362.097605 Eh
Sum of electronic and thermal Enthalpies -2362.096661 Eh
Sum of electronic and thermal Free Energies -2362.201097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2098 0.5096 0.0063 14.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8962 -186.2490 -194.9626 -8.2839 -18.3234 3.2355

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