GENERAL INFO

Title: 000093482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 1 O 2
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: -1742.79576072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2451 1.4718 0.4928 1.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6853 -137.8272 -132.9822 0.5290 -7.8332 0.6075

JOB |

Energies

Energy Value Units
SCF Done: -1742.79581696 Eh
Zero-point correction 0.272065 Eh
Thermal correction to Energy 0.292438 Eh
Thermal correction to Enthalpy 0.293382 Eh
Thermal correction to Gibbs Free Energy 0.220208 Eh
Sum of electronic and zero-point Energies -1742.523752 Eh
Sum of electronic and thermal Energies -1742.503379 Eh
Sum of electronic and thermal Enthalpies -1742.502435 Eh
Sum of electronic and thermal Free Energies -1742.575609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1402 0.3286 1.5304 1.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6404 -133.5005 -135.3755 6.1983 -3.6713 -3.5865

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