GENERAL INFO

Title: 000028058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1799.46718880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6817 0.4101 0.2361 2.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0286 -142.2847 -136.8668 10.1335 -6.3972 -0.1939

JOB |

Energies

Energy Value Units
SCF Done: -1799.46714518 Eh
Zero-point correction 0.323797 Eh
Thermal correction to Energy 0.347735 Eh
Thermal correction to Enthalpy 0.348679 Eh
Thermal correction to Gibbs Free Energy 0.266061 Eh
Sum of electronic and zero-point Energies -1799.143348 Eh
Sum of electronic and thermal Energies -1799.119410 Eh
Sum of electronic and thermal Enthalpies -1799.118466 Eh
Sum of electronic and thermal Free Energies -1799.201084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6858 0.2627 0.3679 2.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6554 -140.7751 -138.7420 10.8933 0.9138 -2.3227

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