GENERAL INFO

Title: 000248217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2O2
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: -1721.97534772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7184 0.5831 1.1426 2.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9706 -131.4470 -133.7547 2.1985 -2.7300 5.7387

JOB |

Energies

Energy Value Units
SCF Done: -1721.97538242 Eh
Zero-point correction 0.279381 Eh
Thermal correction to Energy 0.299378 Eh
Thermal correction to Enthalpy 0.300322 Eh
Thermal correction to Gibbs Free Energy 0.226432 Eh
Sum of electronic and zero-point Energies -1721.696002 Eh
Sum of electronic and thermal Energies -1721.676004 Eh
Sum of electronic and thermal Enthalpies -1721.675060 Eh
Sum of electronic and thermal Free Energies -1721.748950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -1.5813 -0.2786 2.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3609 -130.8561 -132.0001 -2.0136 2.7026 5.0306

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