GENERAL INFO

Title: 000065757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 2
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: -1572.84914652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3677 3.2610 1.0381 7.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9828 -119.9975 -116.7904 2.5326 -5.8043 1.4102

JOB |

Energies

Energy Value Units
SCF Done: -1572.84913610 Eh
Zero-point correction 0.291484 Eh
Thermal correction to Energy 0.310225 Eh
Thermal correction to Enthalpy 0.311169 Eh
Thermal correction to Gibbs Free Energy 0.240900 Eh
Sum of electronic and zero-point Energies -1572.557652 Eh
Sum of electronic and thermal Energies -1572.538911 Eh
Sum of electronic and thermal Enthalpies -1572.537967 Eh
Sum of electronic and thermal Free Energies -1572.608236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6657 -2.7790 0.3216 7.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5874 -118.5718 -117.6435 -1.5758 5.6401 -0.9766

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