GENERAL INFO

Title: 000278736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClN2O
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: -1144.64492992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1686 -3.4891 -0.0052 7.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3350 -98.9208 -110.9154 -17.0035 -0.0102 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1144.64496758 Eh
Zero-point correction 0.190980 Eh
Thermal correction to Energy 0.204478 Eh
Thermal correction to Enthalpy 0.205422 Eh
Thermal correction to Gibbs Free Energy 0.150684 Eh
Sum of electronic and zero-point Energies -1144.453987 Eh
Sum of electronic and thermal Energies -1144.440490 Eh
Sum of electronic and thermal Enthalpies -1144.439546 Eh
Sum of electronic and thermal Free Energies -1144.494284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3832 3.0082 -0.0001 7.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6862 -95.9287 -110.9169 -16.4485 -0.0014 -0.0005

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