GENERAL INFO

Title: 000065836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 2 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: -1738.90715297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2079 1.8156 2.0523 4.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0174 -130.8929 -135.8329 5.1067 -0.0721 -0.7742

JOB |

Energies

Energy Value Units
SCF Done: -1738.90701992 Eh
Zero-point correction 0.273968 Eh
Thermal correction to Energy 0.292992 Eh
Thermal correction to Enthalpy 0.293936 Eh
Thermal correction to Gibbs Free Energy 0.223448 Eh
Sum of electronic and zero-point Energies -1738.633052 Eh
Sum of electronic and thermal Energies -1738.614028 Eh
Sum of electronic and thermal Enthalpies -1738.613084 Eh
Sum of electronic and thermal Free Energies -1738.683572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1960 1.9840 -1.9097 4.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4814 -131.3492 -136.0432 -5.8429 -0.4197 1.4571

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