GENERAL INFO

Title: 000252243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO2
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: -1202.49899681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9687 5.6944 0.4754 6.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3049 -110.2572 -113.0133 1.5377 2.1081 1.0289

JOB |

Energies

Energy Value Units
SCF Done: -1202.49901103 Eh
Zero-point correction 0.182119 Eh
Thermal correction to Energy 0.196142 Eh
Thermal correction to Enthalpy 0.197086 Eh
Thermal correction to Gibbs Free Energy 0.139217 Eh
Sum of electronic and zero-point Energies -1202.316892 Eh
Sum of electronic and thermal Energies -1202.302869 Eh
Sum of electronic and thermal Enthalpies -1202.301925 Eh
Sum of electronic and thermal Free Energies -1202.359794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8829 -5.7389 -0.2179 6.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7634 -110.3668 -113.1266 -3.8653 -2.1320 0.8871

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