GENERAL INFO

Title: 000183705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1496.70145721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6418 4.7701 3.1154 5.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1002 -122.5921 -114.8202 3.3740 -5.6709 1.9238

JOB |

Energies

Energy Value Units
SCF Done: -1496.70147301 Eh
Zero-point correction 0.276029 Eh
Thermal correction to Energy 0.294076 Eh
Thermal correction to Enthalpy 0.295020 Eh
Thermal correction to Gibbs Free Energy 0.229888 Eh
Sum of electronic and zero-point Energies -1496.425444 Eh
Sum of electronic and thermal Energies -1496.407397 Eh
Sum of electronic and thermal Enthalpies -1496.406453 Eh
Sum of electronic and thermal Free Energies -1496.471585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 -4.3039 3.7749 5.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7062 -123.4689 -112.8487 4.8668 4.7803 -1.1319

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