GENERAL INFO

Title: 000005391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 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: -1336.29018690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1478 3.9069 3.2043 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2529 -140.9315 -130.8914 14.5235 5.4144 1.8783

JOB |

Energies

Energy Value Units
SCF Done: -1336.29017553 Eh
Zero-point correction 0.253999 Eh
Thermal correction to Energy 0.271953 Eh
Thermal correction to Enthalpy 0.272897 Eh
Thermal correction to Gibbs Free Energy 0.207852 Eh
Sum of electronic and zero-point Energies -1336.036176 Eh
Sum of electronic and thermal Energies -1336.018223 Eh
Sum of electronic and thermal Enthalpies -1336.017279 Eh
Sum of electronic and thermal Free Energies -1336.082323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 3.6223 3.4138 5.0550

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9162 -136.2923 -130.3680 18.9360 5.7663 1.8236

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