GENERAL INFO

Title: 000037551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 2 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: -1145.79766930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1499 -4.9274 0.0510 5.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4876 -104.9862 -105.3026 7.9261 1.8588 0.5398

JOB |

Energies

Energy Value Units
SCF Done: -1145.79765270 Eh
Zero-point correction 0.209829 Eh
Thermal correction to Energy 0.224902 Eh
Thermal correction to Enthalpy 0.225847 Eh
Thermal correction to Gibbs Free Energy 0.165481 Eh
Sum of electronic and zero-point Energies -1145.587824 Eh
Sum of electronic and thermal Energies -1145.572750 Eh
Sum of electronic and thermal Enthalpies -1145.571806 Eh
Sum of electronic and thermal Free Energies -1145.632171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1363 4.9284 0.2281 5.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8064 -105.8868 -105.2559 9.9105 -1.5206 -0.6160

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