GENERAL INFO

Title: 000053822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 N 2 O 3
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: -1720.87008529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8844 -4.1540 6.7043 8.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0540 -139.1006 -131.0633 -5.2058 12.9132 -6.1735

JOB |

Energies

Energy Value Units
SCF Done: -1720.87010160 Eh
Zero-point correction 0.268943 Eh
Thermal correction to Energy 0.289384 Eh
Thermal correction to Enthalpy 0.290328 Eh
Thermal correction to Gibbs Free Energy 0.214854 Eh
Sum of electronic and zero-point Energies -1720.601159 Eh
Sum of electronic and thermal Energies -1720.580718 Eh
Sum of electronic and thermal Enthalpies -1720.579774 Eh
Sum of electronic and thermal Free Energies -1720.655248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 -1.3613 -7.5548 8.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4195 -141.9925 -129.9424 1.6203 17.8770 2.8289

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