GENERAL INFO

Title: 000213819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O
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: -1261.13147591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0208 0.2872 -0.2339 0.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1577 -117.4050 -119.2750 -10.6178 3.9217 5.8632

JOB |

Energies

Energy Value Units
SCF Done: -1261.13138378 Eh
Zero-point correction 0.250923 Eh
Thermal correction to Energy 0.267319 Eh
Thermal correction to Enthalpy 0.268263 Eh
Thermal correction to Gibbs Free Energy 0.206182 Eh
Sum of electronic and zero-point Energies -1260.880461 Eh
Sum of electronic and thermal Energies -1260.864065 Eh
Sum of electronic and thermal Enthalpies -1260.863120 Eh
Sum of electronic and thermal Free Energies -1260.925202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.3105 0.2030 0.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3625 -120.5480 -117.7872 10.8011 2.3749 -5.6341

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