GENERAL INFO

Title: 000234255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2N3O
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: -1775.80984403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3125 -7.5892 2.2069 7.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4285 -140.1254 -140.1134 20.9150 -4.3013 -1.7416

JOB |

Energies

Energy Value Units
SCF Done: -1775.80986580 Eh
Zero-point correction 0.255910 Eh
Thermal correction to Energy 0.276436 Eh
Thermal correction to Enthalpy 0.277381 Eh
Thermal correction to Gibbs Free Energy 0.203012 Eh
Sum of electronic and zero-point Energies -1775.553956 Eh
Sum of electronic and thermal Energies -1775.533429 Eh
Sum of electronic and thermal Enthalpies -1775.532485 Eh
Sum of electronic and thermal Free Energies -1775.606854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8383 -7.4315 -2.5757 7.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1073 -145.8019 -138.7309 -25.5468 -2.3052 4.2298

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