GENERAL INFO

Title: 000185889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110820
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: -1337.27388795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2527 1.7307 2.9585 3.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5816 -132.5136 -134.3138 1.0835 7.9309 2.2893

JOB |

Energies

Energy Value Units
SCF Done: -1337.27398186 Eh
Zero-point correction 0.262426 Eh
Thermal correction to Energy 0.280517 Eh
Thermal correction to Enthalpy 0.281461 Eh
Thermal correction to Gibbs Free Energy 0.214031 Eh
Sum of electronic and zero-point Energies -1337.011556 Eh
Sum of electronic and thermal Energies -1336.993465 Eh
Sum of electronic and thermal Enthalpies -1336.992521 Eh
Sum of electronic and thermal Free Energies -1337.059951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3860 1.5573 -3.0396 3.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6722 -133.0512 -132.1929 0.5993 8.9299 -1.8893

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