GENERAL INFO

Title: 000277493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9ClN2O2
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: -1295.72389821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3900 -4.2908 1.3690 5.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5911 -127.1878 -128.5662 11.4289 2.1359 -3.5553

JOB |

Energies

Energy Value Units
SCF Done: -1295.72388132 Eh
Zero-point correction 0.200944 Eh
Thermal correction to Energy 0.218136 Eh
Thermal correction to Enthalpy 0.219080 Eh
Thermal correction to Gibbs Free Energy 0.153075 Eh
Sum of electronic and zero-point Energies -1295.522937 Eh
Sum of electronic and thermal Energies -1295.505745 Eh
Sum of electronic and thermal Enthalpies -1295.504801 Eh
Sum of electronic and thermal Free Energies -1295.570807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5219 0.7093 -4.3746 5.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2734 -130.5777 -126.0871 -8.1064 10.2464 0.8915

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