GENERAL INFO

Title: 000295242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.15956902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8537 -5.3075 0.4033 5.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8120 -113.8176 -121.8994 13.3245 -0.0043 3.0562

JOB |

Energies

Energy Value Units
SCF Done: -1589.15958392 Eh
Zero-point correction 0.212660 Eh
Thermal correction to Energy 0.228983 Eh
Thermal correction to Enthalpy 0.229928 Eh
Thermal correction to Gibbs Free Energy 0.166570 Eh
Sum of electronic and zero-point Energies -1588.946924 Eh
Sum of electronic and thermal Energies -1588.930600 Eh
Sum of electronic and thermal Enthalpies -1588.929656 Eh
Sum of electronic and thermal Free Energies -1588.993014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3137 5.2136 0.3847 5.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2023 -110.5857 -121.8834 12.2799 0.1999 -2.8450

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