GENERAL INFO

Title: 000295240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO
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: -1589.16100146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2923 -1.2950 0.0399 1.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2688 -117.0360 -122.0953 -6.6441 2.2580 2.7392

JOB |

Energies

Energy Value Units
SCF Done: -1589.16100535 Eh
Zero-point correction 0.212613 Eh
Thermal correction to Energy 0.229076 Eh
Thermal correction to Enthalpy 0.230020 Eh
Thermal correction to Gibbs Free Energy 0.166303 Eh
Sum of electronic and zero-point Energies -1588.948392 Eh
Sum of electronic and thermal Energies -1588.931930 Eh
Sum of electronic and thermal Enthalpies -1588.930986 Eh
Sum of electronic and thermal Free Energies -1588.994702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3084 -1.2916 -0.0297 1.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4003 -117.4860 -122.0476 6.6048 2.2509 -2.7774

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