GENERAL INFO

Title: 000086173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -2042.60079468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6566 -4.0171 -2.1369 5.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1208 -176.5688 -168.3245 -2.1977 -8.6258 3.8976

JOB |

Energies

Energy Value Units
SCF Done: -2042.60076616 Eh
Zero-point correction 0.325617 Eh
Thermal correction to Energy 0.349193 Eh
Thermal correction to Enthalpy 0.350137 Eh
Thermal correction to Gibbs Free Energy 0.268501 Eh
Sum of electronic and zero-point Energies -2042.275149 Eh
Sum of electronic and thermal Energies -2042.251573 Eh
Sum of electronic and thermal Enthalpies -2042.250629 Eh
Sum of electronic and thermal Free Energies -2042.332266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6230 -3.8325 -2.4891 5.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3494 -177.3651 -166.7532 -1.6357 -9.3494 3.3593

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