GENERAL INFO

Title: 000230599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2N2O2
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: -1833.73732975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2977 3.7182 -0.3013 4.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3396 -124.9658 -148.3225 8.5050 -1.7968 -1.3769

JOB |

Energies

Energy Value Units
SCF Done: -1833.73723964 Eh
Zero-point correction 0.249787 Eh
Thermal correction to Energy 0.270157 Eh
Thermal correction to Enthalpy 0.271101 Eh
Thermal correction to Gibbs Free Energy 0.197253 Eh
Sum of electronic and zero-point Energies -1833.487453 Eh
Sum of electronic and thermal Energies -1833.467082 Eh
Sum of electronic and thermal Enthalpies -1833.466138 Eh
Sum of electronic and thermal Free Energies -1833.539987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0499 4.2534 0.0099 4.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9004 -122.4307 -148.3657 8.4351 -0.8744 -0.4396

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