GENERAL INFO

Title: 000091738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1740.09630659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5085 -1.1781 -2.5264 2.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2550 -139.7643 -145.2525 3.8863 -2.8560 6.2556

JOB |

Energies

Energy Value Units
SCF Done: -1740.09627757 Eh
Zero-point correction 0.292695 Eh
Thermal correction to Energy 0.313448 Eh
Thermal correction to Enthalpy 0.314392 Eh
Thermal correction to Gibbs Free Energy 0.241845 Eh
Sum of electronic and zero-point Energies -1739.803582 Eh
Sum of electronic and thermal Energies -1739.782830 Eh
Sum of electronic and thermal Enthalpies -1739.781886 Eh
Sum of electronic and thermal Free Energies -1739.854433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3866 1.5144 -2.3636 2.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4598 -139.1223 -146.6033 4.7138 1.5263 -6.1954

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