GENERAL INFO

Title: 000256402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O2
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: -1258.99165188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2698 -1.6383 -0.6577 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5983 -120.7960 -120.9119 -16.3345 3.4984 2.2759

JOB |

Energies

Energy Value Units
SCF Done: -1258.99163767 Eh
Zero-point correction 0.220569 Eh
Thermal correction to Energy 0.236273 Eh
Thermal correction to Enthalpy 0.237217 Eh
Thermal correction to Gibbs Free Energy 0.175340 Eh
Sum of electronic and zero-point Energies -1258.771069 Eh
Sum of electronic and thermal Energies -1258.755365 Eh
Sum of electronic and thermal Enthalpies -1258.754421 Eh
Sum of electronic and thermal Free Energies -1258.816298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3865 -1.6723 0.4932 1.7858

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0666 -117.8778 -121.6334 17.6355 3.7031 -2.7165

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