GENERAL INFO

Title: 000028718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 2 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: -1220.96925889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3995 0.3738 -0.0067 4.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9914 -99.3214 -114.9194 -5.8976 -1.6360 3.3758

JOB |

Energies

Energy Value Units
SCF Done: -1220.96930347 Eh
Zero-point correction 0.215097 Eh
Thermal correction to Energy 0.230723 Eh
Thermal correction to Enthalpy 0.231667 Eh
Thermal correction to Gibbs Free Energy 0.171315 Eh
Sum of electronic and zero-point Energies -1220.754207 Eh
Sum of electronic and thermal Energies -1220.738580 Eh
Sum of electronic and thermal Enthalpies -1220.737636 Eh
Sum of electronic and thermal Free Energies -1220.797988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4130 0.1529 -0.0019 4.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6353 -98.0019 -115.6313 4.9461 0.0014 -0.0195

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