GENERAL INFO

Title: 000028060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 2 N 2 O 3
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: -1916.03405927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7269 -0.4663 -1.8825 2.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1367 -154.8364 -161.1809 11.7947 -3.1848 -0.2546

JOB |

Energies

Energy Value Units
SCF Done: -1916.03404448 Eh
Zero-point correction 0.388506 Eh
Thermal correction to Energy 0.413291 Eh
Thermal correction to Enthalpy 0.414235 Eh
Thermal correction to Gibbs Free Energy 0.330558 Eh
Sum of electronic and zero-point Energies -1915.645538 Eh
Sum of electronic and thermal Energies -1915.620754 Eh
Sum of electronic and thermal Enthalpies -1915.619810 Eh
Sum of electronic and thermal Free Energies -1915.703486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6933 -0.7243 -1.8305 2.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9232 -155.1837 -160.9347 10.8622 -3.7727 -0.7625

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