GENERAL INFO

Title: 000014399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1837.57517682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0388 3.8519 1.6052 4.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3934 -154.7309 -152.5014 -18.9397 -1.6770 -9.1256

JOB |

Energies

Energy Value Units
SCF Done: -1837.57518966 Eh
Zero-point correction 0.332134 Eh
Thermal correction to Energy 0.356187 Eh
Thermal correction to Enthalpy 0.357131 Eh
Thermal correction to Gibbs Free Energy 0.272232 Eh
Sum of electronic and zero-point Energies -1837.243056 Eh
Sum of electronic and thermal Energies -1837.219003 Eh
Sum of electronic and thermal Enthalpies -1837.218059 Eh
Sum of electronic and thermal Free Energies -1837.302958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9465 -4.0604 1.1365 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1359 -162.7347 -143.1361 18.0493 -10.5239 -2.7767

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