GENERAL INFO

Title: 000242109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24Cl2N2
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: -1690.59090969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5851 1.6108 0.2985 1.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0238 -127.3597 -154.3010 -2.1264 0.5520 2.6827

JOB |

Energies

Energy Value Units
SCF Done: -1690.59086224 Eh
Zero-point correction 0.376935 Eh
Thermal correction to Energy 0.398151 Eh
Thermal correction to Enthalpy 0.399095 Eh
Thermal correction to Gibbs Free Energy 0.324353 Eh
Sum of electronic and zero-point Energies -1690.213927 Eh
Sum of electronic and thermal Energies -1690.192712 Eh
Sum of electronic and thermal Enthalpies -1690.191768 Eh
Sum of electronic and thermal Free Energies -1690.266509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5991 -1.0409 1.2576 1.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2583 -140.9565 -140.5223 -2.7237 1.8303 -13.8308

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