GENERAL INFO

Title: 000055790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1644.33800125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3389 -0.2790 -0.6057 0.7481

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2459 -112.2875 -119.6701 5.0718 -5.7178 -7.9372

JOB |

Energies

Energy Value Units
SCF Done: -1644.33800441 Eh
Zero-point correction 0.226397 Eh
Thermal correction to Energy 0.244566 Eh
Thermal correction to Enthalpy 0.245510 Eh
Thermal correction to Gibbs Free Energy 0.175666 Eh
Sum of electronic and zero-point Energies -1644.111607 Eh
Sum of electronic and thermal Energies -1644.093438 Eh
Sum of electronic and thermal Enthalpies -1644.092494 Eh
Sum of electronic and thermal Free Energies -1644.162338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 0.3287 0.6277 0.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7355 -111.0158 -120.5557 -1.0088 5.6736 -8.5850

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