GENERAL INFO

Title: 000005000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2994
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: -1123.78536814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8048 -0.9922 -0.1359 6.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2161 -93.0804 -100.7654 -19.3404 0.1876 -1.0637

JOB |

Energies

Energy Value Units
SCF Done: -1123.78535933 Eh
Zero-point correction 0.194544 Eh
Thermal correction to Energy 0.208056 Eh
Thermal correction to Enthalpy 0.209000 Eh
Thermal correction to Gibbs Free Energy 0.153689 Eh
Sum of electronic and zero-point Energies -1123.590815 Eh
Sum of electronic and thermal Energies -1123.577304 Eh
Sum of electronic and thermal Enthalpies -1123.576359 Eh
Sum of electronic and thermal Free Energies -1123.631670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8630 0.3861 0.2471 6.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9356 -90.0847 -100.7774 18.0518 0.4497 -1.3815

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