GENERAL INFO

Title: 000029206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1242.96551358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7942 -4.1539 0.0929 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6312 -115.0028 -119.6074 4.8310 -2.2992 6.6298

JOB |

Energies

Energy Value Units
SCF Done: -1242.96555466 Eh
Zero-point correction 0.233021 Eh
Thermal correction to Energy 0.248754 Eh
Thermal correction to Enthalpy 0.249698 Eh
Thermal correction to Gibbs Free Energy 0.189479 Eh
Sum of electronic and zero-point Energies -1242.732533 Eh
Sum of electronic and thermal Energies -1242.716800 Eh
Sum of electronic and thermal Enthalpies -1242.715856 Eh
Sum of electronic and thermal Free Energies -1242.776076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0961 4.0107 -0.0553 4.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0401 -113.8131 -119.4977 -3.8694 2.8167 6.1379

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