GENERAL INFO

Title: 000100709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 Cl 2 N 3 O 1
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: -1811.43970611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1484 1.8285 0.8487 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3398 -147.7706 -134.1547 6.5157 1.5109 6.0333

JOB |

Energies

Energy Value Units
SCF Done: -1811.43971097 Eh
Zero-point correction 0.216590 Eh
Thermal correction to Energy 0.235919 Eh
Thermal correction to Enthalpy 0.236863 Eh
Thermal correction to Gibbs Free Energy 0.166683 Eh
Sum of electronic and zero-point Energies -1811.223121 Eh
Sum of electronic and thermal Energies -1811.203792 Eh
Sum of electronic and thermal Enthalpies -1811.202848 Eh
Sum of electronic and thermal Free Energies -1811.273028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5710 -0.5279 0.3130 4.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7138 -145.7773 -136.3530 -8.5651 5.0017 -7.0441

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