GENERAL INFO

Title: 000027329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1994.53590760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 -0.8122 -0.6091 2.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4991 -172.6046 -171.0626 -10.4389 3.3444 1.6752

JOB |

Energies

Energy Value Units
SCF Done: -1994.53585027 Eh
Zero-point correction 0.444397 Eh
Thermal correction to Energy 0.472879 Eh
Thermal correction to Enthalpy 0.473823 Eh
Thermal correction to Gibbs Free Energy 0.379627 Eh
Sum of electronic and zero-point Energies -1994.091453 Eh
Sum of electronic and thermal Energies -1994.062972 Eh
Sum of electronic and thermal Enthalpies -1994.062027 Eh
Sum of electronic and thermal Free Energies -1994.156223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8215 0.4690 -0.9430 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1683 -173.9999 -170.0434 -9.8520 1.1765 -0.1633

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