GENERAL INFO

Title: 000052529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -1296.93459759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8933 -6.2311 -2.3106 7.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4145 -126.3903 -121.2487 0.9721 -5.3739 2.8038

JOB |

Energies

Energy Value Units
SCF Done: -1296.93461359 Eh
Zero-point correction 0.222462 Eh
Thermal correction to Energy 0.240685 Eh
Thermal correction to Enthalpy 0.241629 Eh
Thermal correction to Gibbs Free Energy 0.175043 Eh
Sum of electronic and zero-point Energies -1296.712152 Eh
Sum of electronic and thermal Energies -1296.693929 Eh
Sum of electronic and thermal Enthalpies -1296.692984 Eh
Sum of electronic and thermal Free Energies -1296.759571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8678 -6.6494 0.3872 7.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5609 -124.3257 -123.1061 2.4735 -5.8250 -3.7652

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