GENERAL INFO

Title: 000053776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 O 1
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: -1649.17861536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4055 -0.9353 2.8078 3.2762

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4524 -128.1551 -131.3437 2.0686 -6.0258 -2.0142

JOB |

Energies

Energy Value Units
SCF Done: -1649.17849364 Eh
Zero-point correction 0.315096 Eh
Thermal correction to Energy 0.336777 Eh
Thermal correction to Enthalpy 0.337721 Eh
Thermal correction to Gibbs Free Energy 0.258007 Eh
Sum of electronic and zero-point Energies -1648.863398 Eh
Sum of electronic and thermal Energies -1648.841717 Eh
Sum of electronic and thermal Enthalpies -1648.840772 Eh
Sum of electronic and thermal Free Energies -1648.920487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4396 -1.2778 -2.6512 3.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8287 -127.3257 -132.5126 -4.0572 -5.6114 1.5320

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