GENERAL INFO

Title: 000074335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 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: -1123.74015299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9116 4.5993 -0.4388 6.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2594 -103.0848 -102.8563 -9.2571 0.6172 4.0888

JOB |

Energies

Energy Value Units
SCF Done: -1123.74014786 Eh
Zero-point correction 0.192802 Eh
Thermal correction to Energy 0.207064 Eh
Thermal correction to Enthalpy 0.208008 Eh
Thermal correction to Gibbs Free Energy 0.150440 Eh
Sum of electronic and zero-point Energies -1123.547346 Eh
Sum of electronic and thermal Energies -1123.533084 Eh
Sum of electronic and thermal Enthalpies -1123.532140 Eh
Sum of electronic and thermal Free Energies -1123.589708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7192 -4.7515 0.4866 6.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4909 -100.9140 -102.9565 9.6843 -0.6654 4.0656

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