GENERAL INFO

Title: 000005118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2947
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: -1837.54169847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4065 5.4148 0.5338 6.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6001 -147.3347 -149.0571 4.5243 2.8092 -5.2799

JOB |

Energies

Energy Value Units
SCF Done: -1837.54162417 Eh
Zero-point correction 0.331225 Eh
Thermal correction to Energy 0.354076 Eh
Thermal correction to Enthalpy 0.355020 Eh
Thermal correction to Gibbs Free Energy 0.275533 Eh
Sum of electronic and zero-point Energies -1837.210399 Eh
Sum of electronic and thermal Energies -1837.187548 Eh
Sum of electronic and thermal Enthalpies -1837.186604 Eh
Sum of electronic and thermal Free Energies -1837.266091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5826 5.0964 1.5488 6.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6638 -149.6426 -145.1975 -3.3847 1.4595 4.4161

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