GENERAL INFO

Title: 000110426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 Cl 1 N 5 O 4
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: -1806.90971891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7197 1.0038 3.2086 11.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3472 -167.2388 -189.7901 17.1103 -10.6290 9.5191

JOB |

Energies

Energy Value Units
SCF Done: -1806.90979468 Eh
Zero-point correction 0.373413 Eh
Thermal correction to Energy 0.403354 Eh
Thermal correction to Enthalpy 0.404299 Eh
Thermal correction to Gibbs Free Energy 0.305899 Eh
Sum of electronic and zero-point Energies -1806.536382 Eh
Sum of electronic and thermal Energies -1806.506440 Eh
Sum of electronic and thermal Enthalpies -1806.505496 Eh
Sum of electronic and thermal Free Energies -1806.603896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7699 1.4917 -2.8238 11.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.0640 -164.4813 -192.5258 -13.5549 -14.8091 -6.3147

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