GENERAL INFO

Title: 000148663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 4 N 1 O 2
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: -2509.29763065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2071 -4.2567 1.7025 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3160 -156.4246 -137.2114 -7.8517 0.3578 0.8374

JOB |

Energies

Energy Value Units
SCF Done: -2509.29767465 Eh
Zero-point correction 0.230959 Eh
Thermal correction to Energy 0.251434 Eh
Thermal correction to Enthalpy 0.252378 Eh
Thermal correction to Gibbs Free Energy 0.176214 Eh
Sum of electronic and zero-point Energies -2509.066715 Eh
Sum of electronic and thermal Energies -2509.046240 Eh
Sum of electronic and thermal Enthalpies -2509.045296 Eh
Sum of electronic and thermal Free Energies -2509.121460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3975 4.3115 -1.3902 4.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9055 -157.2960 -137.1347 7.4057 0.4341 -0.7174

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