GENERAL INFO

Title: 000154132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 N 2 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: -1838.49367511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5954 6.0920 -3.5913 7.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3926 -151.7727 -156.9405 -27.0926 8.6972 7.5460

JOB |

Energies

Energy Value Units
SCF Done: -1838.49367013 Eh
Zero-point correction 0.336206 Eh
Thermal correction to Energy 0.360948 Eh
Thermal correction to Enthalpy 0.361892 Eh
Thermal correction to Gibbs Free Energy 0.279478 Eh
Sum of electronic and zero-point Energies -1838.157464 Eh
Sum of electronic and thermal Energies -1838.132722 Eh
Sum of electronic and thermal Enthalpies -1838.131778 Eh
Sum of electronic and thermal Free Energies -1838.214192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8796 -6.9222 -1.2945 7.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0166 -171.4251 -150.0668 -28.9704 1.4913 -6.5531

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