GENERAL INFO

Title: 000254995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl2NO2
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: -1701.17240562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4500 6.9186 -0.0077 8.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6264 -129.7981 -130.7606 20.4645 -0.0191 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1701.17240041 Eh
Zero-point correction 0.200139 Eh
Thermal correction to Energy 0.216695 Eh
Thermal correction to Enthalpy 0.217639 Eh
Thermal correction to Gibbs Free Energy 0.154565 Eh
Sum of electronic and zero-point Energies -1700.972262 Eh
Sum of electronic and thermal Energies -1700.955706 Eh
Sum of electronic and thermal Enthalpies -1700.954761 Eh
Sum of electronic and thermal Free Energies -1701.017836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3794 -6.9635 0.0009 8.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1323 -129.7462 -130.7605 24.3840 -0.0060 0.0003

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