GENERAL INFO

Title: 000155349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1756.69956197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6582 -0.9964 -0.4132 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8567 -140.2875 -128.8907 -2.8267 -1.5239 -2.5410

JOB |

Energies

Energy Value Units
SCF Done: -1756.69955397 Eh
Zero-point correction 0.230008 Eh
Thermal correction to Energy 0.249401 Eh
Thermal correction to Enthalpy 0.250346 Eh
Thermal correction to Gibbs Free Energy 0.180281 Eh
Sum of electronic and zero-point Energies -1756.469546 Eh
Sum of electronic and thermal Energies -1756.450153 Eh
Sum of electronic and thermal Enthalpies -1756.449208 Eh
Sum of electronic and thermal Free Energies -1756.519273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6514 0.9306 0.5654 1.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6512 -139.7445 -129.6278 2.8540 1.8407 -3.8821

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