GENERAL INFO

Title: 000146459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 N 2 O 1
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: -1606.37958967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2732 0.5907 -2.3834 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3957 -125.1543 -112.1334 -9.2989 3.3297 -5.6914

JOB |

Energies

Energy Value Units
SCF Done: -1606.37955290 Eh
Zero-point correction 0.223527 Eh
Thermal correction to Energy 0.240786 Eh
Thermal correction to Enthalpy 0.241730 Eh
Thermal correction to Gibbs Free Energy 0.176107 Eh
Sum of electronic and zero-point Energies -1606.156026 Eh
Sum of electronic and thermal Energies -1606.138767 Eh
Sum of electronic and thermal Enthalpies -1606.137823 Eh
Sum of electronic and thermal Free Energies -1606.203446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 1.0843 2.2204 2.4710

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1432 -125.5228 -109.2021 6.2600 -9.5148 4.1817

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