GENERAL INFO

Title: 000058901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 Cl 2 N 4 O 2
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: -1941.88226160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4068 -0.6317 -1.9917 2.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7061 -169.6570 -159.6603 4.2260 4.0697 -9.5036

JOB |

Energies

Energy Value Units
SCF Done: -1941.88221652 Eh
Zero-point correction 0.236986 Eh
Thermal correction to Energy 0.258539 Eh
Thermal correction to Enthalpy 0.259483 Eh
Thermal correction to Gibbs Free Energy 0.180987 Eh
Sum of electronic and zero-point Energies -1941.645230 Eh
Sum of electronic and thermal Energies -1941.623677 Eh
Sum of electronic and thermal Enthalpies -1941.622733 Eh
Sum of electronic and thermal Free Energies -1941.701229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 -0.6490 -2.0428 2.5187

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2824 -169.6104 -161.1134 4.3134 3.6579 -10.3757

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