GENERAL INFO

Title: 000113055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 Cl 3 N 4 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: -2513.41977909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2099 -6.3717 0.4783 6.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4452 -177.1537 -171.1862 44.4082 -1.2036 -2.5863

JOB |

Energies

Energy Value Units
SCF Done: -2513.41982152 Eh
Zero-point correction 0.228710 Eh
Thermal correction to Energy 0.252105 Eh
Thermal correction to Enthalpy 0.253050 Eh
Thermal correction to Gibbs Free Energy 0.171637 Eh
Sum of electronic and zero-point Energies -2513.191111 Eh
Sum of electronic and thermal Energies -2513.167716 Eh
Sum of electronic and thermal Enthalpies -2513.166772 Eh
Sum of electronic and thermal Free Energies -2513.248184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4577 6.3254 0.3883 6.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2547 -178.6426 -172.1868 -48.4189 -5.4900 -4.1929

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