GENERAL INFO

Title: 000244819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Cl2N2O3
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: -1795.95248376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1004 1.6888 0.2762 3.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0681 -159.2882 -138.0841 -4.2598 -12.2430 -0.5980

JOB |

Energies

Energy Value Units
SCF Done: -1795.95250015 Eh
Zero-point correction 0.261641 Eh
Thermal correction to Energy 0.281858 Eh
Thermal correction to Enthalpy 0.282803 Eh
Thermal correction to Gibbs Free Energy 0.208767 Eh
Sum of electronic and zero-point Energies -1795.690859 Eh
Sum of electronic and thermal Energies -1795.670642 Eh
Sum of electronic and thermal Enthalpies -1795.669698 Eh
Sum of electronic and thermal Free Energies -1795.743733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1699 1.5763 0.0750 3.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8566 -159.1075 -136.3873 -4.8845 -13.7216 0.0674

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