GENERAL INFO

Title: 000026609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 2 N 2 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: -1721.72477901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2392 1.9727 -2.0532 2.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0856 -141.4319 -134.0607 6.9640 -0.2383 2.4906

JOB |

Energies

Energy Value Units
SCF Done: -1721.72471288 Eh
Zero-point correction 0.259336 Eh
Thermal correction to Energy 0.279911 Eh
Thermal correction to Enthalpy 0.280855 Eh
Thermal correction to Gibbs Free Energy 0.206865 Eh
Sum of electronic and zero-point Energies -1721.465377 Eh
Sum of electronic and thermal Energies -1721.444802 Eh
Sum of electronic and thermal Enthalpies -1721.443858 Eh
Sum of electronic and thermal Free Energies -1721.517848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0775 -2.7284 -0.8462 2.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5740 -140.5879 -133.2052 7.1378 -2.5863 3.0893

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