GENERAL INFO

Title: 000286738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N8O5
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: -2506.29915734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0938 1.8293 1.9608 4.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9515 -180.8503 -220.2234 16.4198 30.4311 0.4825

JOB |

Energies

Energy Value Units
SCF Done: -2506.29914843 Eh
Zero-point correction 0.399938 Eh
Thermal correction to Energy 0.433979 Eh
Thermal correction to Enthalpy 0.434923 Eh
Thermal correction to Gibbs Free Energy 0.327320 Eh
Sum of electronic and zero-point Energies -2505.899211 Eh
Sum of electronic and thermal Energies -2505.865170 Eh
Sum of electronic and thermal Enthalpies -2505.864226 Eh
Sum of electronic and thermal Free Energies -2505.971828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1328 1.6274 2.0741 4.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0830 -180.1546 -220.1944 12.6922 30.7985 3.6852

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