GENERAL INFO

Title: 000185044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1795.95082725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8978 -0.7524 -0.1354 2.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6462 -148.1078 -135.1130 -2.0977 0.0386 -2.5131

JOB |

Energies

Energy Value Units
SCF Done: -1795.95078418 Eh
Zero-point correction 0.257919 Eh
Thermal correction to Energy 0.278751 Eh
Thermal correction to Enthalpy 0.279695 Eh
Thermal correction to Gibbs Free Energy 0.204884 Eh
Sum of electronic and zero-point Energies -1795.692865 Eh
Sum of electronic and thermal Energies -1795.672033 Eh
Sum of electronic and thermal Enthalpies -1795.671089 Eh
Sum of electronic and thermal Free Energies -1795.745900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8882 0.7532 0.2307 2.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4396 -147.8043 -135.6303 2.1281 0.0304 -3.5771

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