GENERAL INFO

Title: 000040391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 1 N 2 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: -1337.17622355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1398 2.9384 -1.1794 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8189 -151.7710 -128.6579 13.0957 0.8654 -3.4079

JOB |

Energies

Energy Value Units
SCF Done: -1337.17624105 Eh
Zero-point correction 0.259451 Eh
Thermal correction to Energy 0.278163 Eh
Thermal correction to Enthalpy 0.279107 Eh
Thermal correction to Gibbs Free Energy 0.211601 Eh
Sum of electronic and zero-point Energies -1336.916790 Eh
Sum of electronic and thermal Energies -1336.898078 Eh
Sum of electronic and thermal Enthalpies -1336.897134 Eh
Sum of electronic and thermal Free Energies -1336.964640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2779 2.8756 1.3025 3.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1041 -152.3071 -128.3141 -14.8529 0.3493 2.2155

Report data Creative Commons License
This HTML file Creative Commons License