GENERAL INFO

Title: 000020714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 O 3
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: -1411.46554123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8974 -1.4334 2.1905 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6029 -131.7547 -130.6602 7.4030 -4.6591 0.6916

JOB |

Energies

Energy Value Units
SCF Done: -1411.46547363 Eh
Zero-point correction 0.259031 Eh
Thermal correction to Energy 0.278098 Eh
Thermal correction to Enthalpy 0.279042 Eh
Thermal correction to Gibbs Free Energy 0.208072 Eh
Sum of electronic and zero-point Energies -1411.206443 Eh
Sum of electronic and thermal Energies -1411.187376 Eh
Sum of electronic and thermal Enthalpies -1411.186431 Eh
Sum of electronic and thermal Free Energies -1411.257402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9672 1.4894 -2.1214 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7250 -134.2257 -130.0700 -11.4673 3.1920 0.2866

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