GENERAL INFO

Title: 000212146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N2O2
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: -1837.26660962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1808 -1.0895 3.0579 3.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9677 -139.1052 -159.8542 11.4066 8.4113 8.6257

JOB |

Energies

Energy Value Units
SCF Done: -1837.26653870 Eh
Zero-point correction 0.314925 Eh
Thermal correction to Energy 0.338497 Eh
Thermal correction to Enthalpy 0.339442 Eh
Thermal correction to Gibbs Free Energy 0.256472 Eh
Sum of electronic and zero-point Energies -1836.951613 Eh
Sum of electronic and thermal Energies -1836.928041 Eh
Sum of electronic and thermal Enthalpies -1836.927097 Eh
Sum of electronic and thermal Free Energies -1837.010067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0379 3.2534 -0.7451 3.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8892 -161.3923 -137.4674 3.3550 -14.8246 5.2963

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