GENERAL INFO

Title: 000298161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13Cl2NO
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: -1780.58567359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2214 0.1691 -0.1053 2.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4820 -137.0671 -145.7858 1.7327 7.2796 17.2396

JOB |

Energies

Energy Value Units
SCF Done: -1780.58569122 Eh
Zero-point correction 0.262493 Eh
Thermal correction to Energy 0.282216 Eh
Thermal correction to Enthalpy 0.283160 Eh
Thermal correction to Gibbs Free Energy 0.209934 Eh
Sum of electronic and zero-point Energies -1780.323198 Eh
Sum of electronic and thermal Energies -1780.303475 Eh
Sum of electronic and thermal Enthalpies -1780.302531 Eh
Sum of electronic and thermal Free Energies -1780.375757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8718 -1.1422 -0.4029 2.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0542 -138.3059 -140.9820 -1.0646 -14.7984 -12.2913

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