GENERAL INFO

Title: 000096115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 N 2 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: -1682.72806271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7854 -1.1064 0.1043 4.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6143 -145.4548 -129.8917 1.9270 -15.1295 -10.0227

JOB |

Energies

Energy Value Units
SCF Done: -1682.72798089 Eh
Zero-point correction 0.251104 Eh
Thermal correction to Energy 0.269794 Eh
Thermal correction to Enthalpy 0.270738 Eh
Thermal correction to Gibbs Free Energy 0.198198 Eh
Sum of electronic and zero-point Energies -1682.476877 Eh
Sum of electronic and thermal Energies -1682.458187 Eh
Sum of electronic and thermal Enthalpies -1682.457243 Eh
Sum of electronic and thermal Free Energies -1682.529783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9022 -0.0317 0.3189 4.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8094 -151.1895 -123.0700 0.8849 13.9500 0.3445

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