GENERAL INFO

Title: 000066504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 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: -1202.53967695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8679 -0.5203 0.0044 2.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1263 -120.8709 -113.4404 -8.0476 0.0045 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -1202.53979662 Eh
Zero-point correction 0.183715 Eh
Thermal correction to Energy 0.197718 Eh
Thermal correction to Enthalpy 0.198662 Eh
Thermal correction to Gibbs Free Energy 0.142433 Eh
Sum of electronic and zero-point Energies -1202.356081 Eh
Sum of electronic and thermal Energies -1202.342079 Eh
Sum of electronic and thermal Enthalpies -1202.341135 Eh
Sum of electronic and thermal Free Energies -1202.397364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7924 0.8367 0.0044 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1411 -118.1028 -113.4421 -14.3692 -0.0037 -0.0050

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