GENERAL INFO

Title: 000247889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N2
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: -1687.03317448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0538 0.9531 1.4661 2.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8760 -126.6741 -156.1581 1.7580 2.1575 -3.0941

JOB |

Energies

Energy Value Units
SCF Done: -1687.03318763 Eh
Zero-point correction 0.311675 Eh
Thermal correction to Energy 0.331236 Eh
Thermal correction to Enthalpy 0.332180 Eh
Thermal correction to Gibbs Free Energy 0.259887 Eh
Sum of electronic and zero-point Energies -1686.721512 Eh
Sum of electronic and thermal Energies -1686.701951 Eh
Sum of electronic and thermal Enthalpies -1686.701007 Eh
Sum of electronic and thermal Free Energies -1686.773301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9277 -0.6631 -1.6932 2.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5320 -142.2485 -140.3386 -0.3796 0.8158 -14.8698

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