GENERAL INFO

Title: 000184362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112732
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: -1738.94828339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1083 -1.8547 -3.6498 4.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0013 -133.2363 -138.3194 -13.3129 -17.0175 -0.7569

JOB |

Energies

Energy Value Units
SCF Done: -1738.94828699 Eh
Zero-point correction 0.276208 Eh
Thermal correction to Energy 0.294718 Eh
Thermal correction to Enthalpy 0.295662 Eh
Thermal correction to Gibbs Free Energy 0.227260 Eh
Sum of electronic and zero-point Energies -1738.672079 Eh
Sum of electronic and thermal Energies -1738.653569 Eh
Sum of electronic and thermal Enthalpies -1738.652625 Eh
Sum of electronic and thermal Free Energies -1738.721027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3046 2.8571 2.8510 4.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1057 -134.9889 -137.6196 20.5527 12.0558 -2.4040

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