GENERAL INFO

Title: 000149188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 N 1 O 4
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: -1891.83080683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1763 -1.6013 -3.0137 6.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6680 -150.8934 -150.3946 12.1164 10.8509 1.7938

JOB |

Energies

Energy Value Units
SCF Done: -1891.83079397 Eh
Zero-point correction 0.253978 Eh
Thermal correction to Energy 0.276569 Eh
Thermal correction to Enthalpy 0.277514 Eh
Thermal correction to Gibbs Free Energy 0.197369 Eh
Sum of electronic and zero-point Energies -1891.576816 Eh
Sum of electronic and thermal Energies -1891.554225 Eh
Sum of electronic and thermal Enthalpies -1891.553280 Eh
Sum of electronic and thermal Free Energies -1891.633425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0975 1.4721 3.2070 6.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4295 -150.4335 -149.5880 -12.2801 -13.7907 2.2128

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