GENERAL INFO

Title: 000017884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11428
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: -1202.54479124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2053 -3.6531 0.0050 3.8468

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3081 -115.1566 -113.3902 -11.3415 -0.0005 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -1202.54485652 Eh
Zero-point correction 0.183663 Eh
Thermal correction to Energy 0.197397 Eh
Thermal correction to Enthalpy 0.198341 Eh
Thermal correction to Gibbs Free Energy 0.142582 Eh
Sum of electronic and zero-point Energies -1202.361194 Eh
Sum of electronic and thermal Energies -1202.347460 Eh
Sum of electronic and thermal Enthalpies -1202.346515 Eh
Sum of electronic and thermal Free Energies -1202.402275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4737 3.8170 0.0050 3.8463

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2362 -108.3061 -113.3926 -16.6713 0.0030 0.0066

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