GENERAL INFO

Title: 000274327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClN3O4
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: -1540.66801143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3003 4.7196 -0.0829 4.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1517 -150.4715 -145.3006 -23.9942 1.1963 -0.8506

JOB |

Energies

Energy Value Units
SCF Done: -1540.66801467 Eh
Zero-point correction 0.256863 Eh
Thermal correction to Energy 0.277511 Eh
Thermal correction to Enthalpy 0.278455 Eh
Thermal correction to Gibbs Free Energy 0.204363 Eh
Sum of electronic and zero-point Energies -1540.411152 Eh
Sum of electronic and thermal Energies -1540.390504 Eh
Sum of electronic and thermal Enthalpies -1540.389560 Eh
Sum of electronic and thermal Free Energies -1540.463651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3626 4.7139 0.1412 4.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1084 -150.8502 -145.2559 27.0606 1.1050 0.9570

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