GENERAL INFO

Title: 000035326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1
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: -1441.45041234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4899 -1.2807 0.5615 2.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3657 -123.1035 -98.5291 -2.2220 -5.3705 -3.8302

JOB |

Energies

Energy Value Units
SCF Done: -1441.45037435 Eh
Zero-point correction 0.263415 Eh
Thermal correction to Energy 0.279435 Eh
Thermal correction to Enthalpy 0.280379 Eh
Thermal correction to Gibbs Free Energy 0.215855 Eh
Sum of electronic and zero-point Energies -1441.186960 Eh
Sum of electronic and thermal Energies -1441.170939 Eh
Sum of electronic and thermal Enthalpies -1441.169995 Eh
Sum of electronic and thermal Free Energies -1441.234520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3608 -1.5203 -0.5169 2.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6775 -122.0985 -97.1287 5.5669 -3.4115 0.1304

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