GENERAL INFO

Title: 000224587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6Cl3NO
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: -1893.86449169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7546 -3.0264 1.7963 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2038 -110.3434 -107.8525 -5.2847 -6.5067 -2.1217

JOB |

Energies

Energy Value Units
SCF Done: -1893.86442064 Eh
Zero-point correction 0.135111 Eh
Thermal correction to Energy 0.148888 Eh
Thermal correction to Enthalpy 0.149832 Eh
Thermal correction to Gibbs Free Energy 0.093307 Eh
Sum of electronic and zero-point Energies -1893.729310 Eh
Sum of electronic and thermal Energies -1893.715533 Eh
Sum of electronic and thermal Enthalpies -1893.714589 Eh
Sum of electronic and thermal Free Energies -1893.771113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 -2.9469 1.8233 3.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7557 -110.3985 -107.9977 -4.6995 -5.5485 -2.8539

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