GENERAL INFO

Title: 000274928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169487
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: -1144.65646284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8930 -3.1253 -0.0420 8.4893

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3397 -101.6780 -110.8169 -8.2008 -0.0889 0.0562

JOB |

Energies

Energy Value Units
SCF Done: -1144.65645619 Eh
Zero-point correction 0.190997 Eh
Thermal correction to Energy 0.204503 Eh
Thermal correction to Enthalpy 0.205447 Eh
Thermal correction to Gibbs Free Energy 0.150901 Eh
Sum of electronic and zero-point Energies -1144.465459 Eh
Sum of electronic and thermal Energies -1144.451953 Eh
Sum of electronic and thermal Enthalpies -1144.451009 Eh
Sum of electronic and thermal Free Energies -1144.505555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8258 -3.2904 -0.0057 8.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8034 -102.1090 -110.8171 -6.8704 -0.0122 -0.0176

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