GENERAL INFO

Title: 000260815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26Cl2N6O3
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: -2250.16109880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1251 6.6352 0.7289 9.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4600 -214.8810 -187.4117 18.7520 14.0415 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -2250.16105280 Eh
Zero-point correction 0.450991 Eh
Thermal correction to Energy 0.481203 Eh
Thermal correction to Enthalpy 0.482148 Eh
Thermal correction to Gibbs Free Energy 0.385019 Eh
Sum of electronic and zero-point Energies -2249.710061 Eh
Sum of electronic and thermal Energies -2249.679849 Eh
Sum of electronic and thermal Enthalpies -2249.678905 Eh
Sum of electronic and thermal Free Energies -2249.776034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5821 -6.0472 1.1312 9.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2251 -215.5426 -187.6236 16.3720 -15.3948 3.3934

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