GENERAL INFO

Title: 000030029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1723.15721275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2617 2.0860 -0.2552 2.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6335 -136.3796 -135.3266 4.4104 -2.1001 1.8113

JOB |

Energies

Energy Value Units
SCF Done: -1723.15719351 Eh
Zero-point correction 0.302445 Eh
Thermal correction to Energy 0.322083 Eh
Thermal correction to Enthalpy 0.323027 Eh
Thermal correction to Gibbs Free Energy 0.250801 Eh
Sum of electronic and zero-point Energies -1722.854748 Eh
Sum of electronic and thermal Energies -1722.835111 Eh
Sum of electronic and thermal Enthalpies -1722.834167 Eh
Sum of electronic and thermal Free Energies -1722.906393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2431 -1.9159 -0.8914 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2445 -137.6624 -134.0942 -4.6855 0.3499 0.1391

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