GENERAL INFO

Title: 000053826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35109
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: -1799.37885437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1690 -1.9891 7.1891 8.1045

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8570 -154.8333 -147.8242 -1.5715 7.0829 -3.5357

JOB |

Energies

Energy Value Units
SCF Done: -1799.37889273 Eh
Zero-point correction 0.324762 Eh
Thermal correction to Energy 0.348077 Eh
Thermal correction to Enthalpy 0.349021 Eh
Thermal correction to Gibbs Free Energy 0.266179 Eh
Sum of electronic and zero-point Energies -1799.054131 Eh
Sum of electronic and thermal Energies -1799.030816 Eh
Sum of electronic and thermal Enthalpies -1799.029872 Eh
Sum of electronic and thermal Free Energies -1799.112713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4064 -1.1945 -7.2560 8.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7429 -155.2777 -145.2757 -4.4452 -11.1425 2.8303

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