GENERAL INFO

Title: 000016287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 2 O 2
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: -1724.37145177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8776 2.1696 -0.0692 2.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7970 -147.6348 -134.6081 -5.1876 5.2418 0.8643

JOB |

Energies

Energy Value Units
SCF Done: -1724.37142709 Eh
Zero-point correction 0.322783 Eh
Thermal correction to Energy 0.344818 Eh
Thermal correction to Enthalpy 0.345762 Eh
Thermal correction to Gibbs Free Energy 0.267425 Eh
Sum of electronic and zero-point Energies -1724.048644 Eh
Sum of electronic and thermal Energies -1724.026610 Eh
Sum of electronic and thermal Enthalpies -1724.025665 Eh
Sum of electronic and thermal Free Energies -1724.104002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8700 -2.1766 -0.0223 2.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5946 -147.4588 -134.8148 6.5901 -4.6145 1.0328

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