GENERAL INFO

Title: 000025730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1605.14912601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4413 1.1790 -3.0058 5.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5318 -114.3757 -120.9472 16.6177 1.1136 0.5417

JOB |

Energies

Energy Value Units
SCF Done: -1605.14911761 Eh
Zero-point correction 0.201272 Eh
Thermal correction to Energy 0.217491 Eh
Thermal correction to Enthalpy 0.218435 Eh
Thermal correction to Gibbs Free Energy 0.153663 Eh
Sum of electronic and zero-point Energies -1604.947846 Eh
Sum of electronic and thermal Energies -1604.931627 Eh
Sum of electronic and thermal Enthalpies -1604.930682 Eh
Sum of electronic and thermal Free Energies -1604.995455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5811 -0.6817 -2.9492 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5050 -111.3407 -121.1378 15.2669 -1.9927 0.6369

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