GENERAL INFO

Title: 000162606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 N 3 O 1
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: -1775.82227420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3659 -1.4970 -0.0003 5.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0226 -133.3053 -146.0574 -13.7466 -0.0055 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -1775.82227514 Eh
Zero-point correction 0.257966 Eh
Thermal correction to Energy 0.277367 Eh
Thermal correction to Enthalpy 0.278311 Eh
Thermal correction to Gibbs Free Energy 0.206806 Eh
Sum of electronic and zero-point Energies -1775.564309 Eh
Sum of electronic and thermal Energies -1775.544908 Eh
Sum of electronic and thermal Enthalpies -1775.543964 Eh
Sum of electronic and thermal Free Energies -1775.615469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3471 1.5636 0.0003 5.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0351 -132.2635 -146.0573 14.5521 0.0055 0.0069

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