GENERAL INFO

Title: 000189639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1299.16959254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4932 -2.5089 1.0381 2.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8525 -122.7130 -132.6339 2.9020 -3.5420 -4.7535

JOB |

Energies

Energy Value Units
SCF Done: -1299.16955110 Eh
Zero-point correction 0.253722 Eh
Thermal correction to Energy 0.272097 Eh
Thermal correction to Enthalpy 0.273041 Eh
Thermal correction to Gibbs Free Energy 0.203040 Eh
Sum of electronic and zero-point Energies -1298.915829 Eh
Sum of electronic and thermal Energies -1298.897454 Eh
Sum of electronic and thermal Enthalpies -1298.896510 Eh
Sum of electronic and thermal Free Energies -1298.966511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6040 -2.6918 0.0795 2.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2451 -119.8414 -134.6473 -3.4389 -0.4556 -0.2213

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