GENERAL INFO

Title: 000038397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Cl 2 N 3 O 2
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: -1891.36758686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8209 0.9834 -0.4588 2.1198

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4023 -166.2930 -134.7471 -1.1712 3.8871 10.4851

JOB |

Energies

Energy Value Units
SCF Done: -1891.36761579 Eh
Zero-point correction 0.310891 Eh
Thermal correction to Energy 0.333689 Eh
Thermal correction to Enthalpy 0.334634 Eh
Thermal correction to Gibbs Free Energy 0.254604 Eh
Sum of electronic and zero-point Energies -1891.056725 Eh
Sum of electronic and thermal Energies -1891.033926 Eh
Sum of electronic and thermal Enthalpies -1891.032982 Eh
Sum of electronic and thermal Free Energies -1891.113011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8473 -1.0248 -0.1781 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6405 -168.6349 -131.7961 -3.1030 -3.1353 -4.9122

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