GENERAL INFO

Title: 000064756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 2 N 3 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: -2004.60706108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3292 2.3141 -4.4739 5.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9789 -138.6740 -167.6785 6.9216 30.1095 -3.5421

JOB |

Energies

Energy Value Units
SCF Done: -2004.60706077 Eh
Zero-point correction 0.319532 Eh
Thermal correction to Energy 0.345317 Eh
Thermal correction to Enthalpy 0.346261 Eh
Thermal correction to Gibbs Free Energy 0.258806 Eh
Sum of electronic and zero-point Energies -2004.287529 Eh
Sum of electronic and thermal Energies -2004.261744 Eh
Sum of electronic and thermal Enthalpies -2004.260800 Eh
Sum of electronic and thermal Free Energies -2004.348254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8823 -2.8839 3.9088 5.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8783 -138.4999 -160.7638 -5.8467 -25.6043 -0.4712

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