GENERAL INFO

Title: 000235253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2O2
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: -1796.91943588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0006 -0.0007 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6360 -121.3303 -141.4498 -0.6924 2.2195 9.7681

JOB |

Energies

Energy Value Units
SCF Done: -1796.91938239 Eh
Zero-point correction 0.268024 Eh
Thermal correction to Energy 0.288793 Eh
Thermal correction to Enthalpy 0.289737 Eh
Thermal correction to Gibbs Free Energy 0.215426 Eh
Sum of electronic and zero-point Energies -1796.651358 Eh
Sum of electronic and thermal Energies -1796.630589 Eh
Sum of electronic and thermal Enthalpies -1796.629645 Eh
Sum of electronic and thermal Free Energies -1796.703957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 0.0008 0.0003 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4056 -137.4814 -125.5390 3.9109 -1.9170 -12.5479

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