GENERAL INFO

Title: 000128064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 3 O 1
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: -1316.43509499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7722 5.6944 -1.3344 6.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7350 -130.5333 -130.4695 -10.7011 -0.2364 1.2886

JOB |

Energies

Energy Value Units
SCF Done: -1316.43509200 Eh
Zero-point correction 0.268921 Eh
Thermal correction to Energy 0.286049 Eh
Thermal correction to Enthalpy 0.286993 Eh
Thermal correction to Gibbs Free Energy 0.223046 Eh
Sum of electronic and zero-point Energies -1316.166171 Eh
Sum of electronic and thermal Energies -1316.149043 Eh
Sum of electronic and thermal Enthalpies -1316.148099 Eh
Sum of electronic and thermal Free Energies -1316.212046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6678 -5.7642 1.2446 6.4724

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2856 -131.5205 -130.3930 12.2139 -0.0716 1.3457

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