GENERAL INFO

Title: 000256875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O3
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: -1798.31369254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5305 4.7807 -1.3718 5.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1440 -151.1640 -138.5598 -18.8460 1.1203 3.0692

JOB |

Energies

Energy Value Units
SCF Done: -1798.31361621 Eh
Zero-point correction 0.304330 Eh
Thermal correction to Energy 0.326312 Eh
Thermal correction to Enthalpy 0.327256 Eh
Thermal correction to Gibbs Free Energy 0.248427 Eh
Sum of electronic and zero-point Energies -1798.009286 Eh
Sum of electronic and thermal Energies -1797.987304 Eh
Sum of electronic and thermal Enthalpies -1797.986360 Eh
Sum of electronic and thermal Free Energies -1798.065189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3683 5.0062 0.3716 5.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5893 -153.9892 -137.7352 21.5670 -2.4364 -0.3000

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