GENERAL INFO

Title: 000212202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2N2O2
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: -1758.76841585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2124 3.4045 -0.3758 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6713 -137.6926 -139.8156 10.7761 2.5429 -4.1138

JOB |

Energies

Energy Value Units
SCF Done: -1758.76838339 Eh
Zero-point correction 0.260005 Eh
Thermal correction to Energy 0.279802 Eh
Thermal correction to Enthalpy 0.280746 Eh
Thermal correction to Gibbs Free Energy 0.207740 Eh
Sum of electronic and zero-point Energies -1758.508379 Eh
Sum of electronic and thermal Energies -1758.488581 Eh
Sum of electronic and thermal Enthalpies -1758.487637 Eh
Sum of electronic and thermal Free Energies -1758.560644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3519 -1.8322 2.8807 3.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7567 -136.6836 -136.0659 -0.4724 -11.3563 -2.9451

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