GENERAL INFO

Title: 000097348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 2 N 6 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: -2322.84171783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0099 5.7493 0.0214 5.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.4191 -201.9802 -228.2674 -0.1219 13.3224 0.1255

JOB |

Energies

Energy Value Units
SCF Done: -2322.84169137 Eh
Zero-point correction 0.406873 Eh
Thermal correction to Energy 0.438974 Eh
Thermal correction to Enthalpy 0.439919 Eh
Thermal correction to Gibbs Free Energy 0.331461 Eh
Sum of electronic and zero-point Energies -2322.434818 Eh
Sum of electronic and thermal Energies -2322.402717 Eh
Sum of electronic and thermal Enthalpies -2322.401773 Eh
Sum of electronic and thermal Free Energies -2322.510230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 -5.7492 -0.0074 5.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.2535 -196.5635 -226.4340 0.1565 -11.3956 0.0770

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