GENERAL INFO

Title: 000063193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 1 N 3 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: -1466.46662877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6255 0.2091 2.3254 2.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0709 -133.8769 -146.9396 3.8403 -9.9742 5.9596

JOB |

Energies

Energy Value Units
SCF Done: -1466.46664064 Eh
Zero-point correction 0.258295 Eh
Thermal correction to Energy 0.277993 Eh
Thermal correction to Enthalpy 0.278937 Eh
Thermal correction to Gibbs Free Energy 0.208586 Eh
Sum of electronic and zero-point Energies -1466.208346 Eh
Sum of electronic and thermal Energies -1466.188648 Eh
Sum of electronic and thermal Enthalpies -1466.187704 Eh
Sum of electronic and thermal Free Energies -1466.258055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7998 -0.1768 -2.1959 2.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2331 -132.6112 -148.4645 -2.5287 10.7942 4.1727

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