GENERAL INFO

Title: 000014869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 1 N 1 O 2
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: -1165.68271264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9180 2.4374 -0.1194 3.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3095 -108.5382 -111.2751 -4.1200 0.0366 -0.3772

JOB |

Energies

Energy Value Units
SCF Done: -1165.68272403 Eh
Zero-point correction 0.198951 Eh
Thermal correction to Energy 0.213102 Eh
Thermal correction to Enthalpy 0.214046 Eh
Thermal correction to Gibbs Free Energy 0.156064 Eh
Sum of electronic and zero-point Energies -1165.483773 Eh
Sum of electronic and thermal Energies -1165.469622 Eh
Sum of electronic and thermal Enthalpies -1165.468678 Eh
Sum of electronic and thermal Free Energies -1165.526661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6252 -2.6441 -0.0097 3.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4396 -108.2445 -111.3112 -6.4118 0.0460 0.1394

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