GENERAL INFO

Title: 000254760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157068
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: -1721.97583235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 2.2502 -0.0011 2.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7951 -127.3765 -131.0556 0.0095 15.6867 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1721.97589709 Eh
Zero-point correction 0.279279 Eh
Thermal correction to Energy 0.298680 Eh
Thermal correction to Enthalpy 0.299625 Eh
Thermal correction to Gibbs Free Energy 0.230589 Eh
Sum of electronic and zero-point Energies -1721.696619 Eh
Sum of electronic and thermal Energies -1721.677217 Eh
Sum of electronic and thermal Enthalpies -1721.676273 Eh
Sum of electronic and thermal Free Energies -1721.745308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.2509 0.0004 2.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2762 -129.7678 -128.5722 -0.0005 -13.9104 -0.0027

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