GENERAL INFO

Title: 000058237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1249.97992013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0766 -2.1465 2.0440 2.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7214 -74.4827 -77.3665 -1.7775 -1.9062 1.9418

JOB |

Energies

Energy Value Units
SCF Done: -1249.97988674 Eh
Zero-point correction 0.211295 Eh
Thermal correction to Energy 0.224654 Eh
Thermal correction to Enthalpy 0.225598 Eh
Thermal correction to Gibbs Free Energy 0.169366 Eh
Sum of electronic and zero-point Energies -1249.768592 Eh
Sum of electronic and thermal Energies -1249.755233 Eh
Sum of electronic and thermal Enthalpies -1249.754289 Eh
Sum of electronic and thermal Free Energies -1249.810521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0373 2.3617 1.7922 2.9649

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0415 -73.9723 -76.2368 -0.2998 -0.1685 -1.7350

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