GENERAL INFO

Title: 000032369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19606
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: -1249.97430888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 -3.0984 -0.2533 3.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8622 -79.7744 -75.5749 -2.4497 0.6276 -0.4312

JOB |

Energies

Energy Value Units
SCF Done: -1249.97432178 Eh
Zero-point correction 0.211845 Eh
Thermal correction to Energy 0.225207 Eh
Thermal correction to Enthalpy 0.226152 Eh
Thermal correction to Gibbs Free Energy 0.169020 Eh
Sum of electronic and zero-point Energies -1249.762477 Eh
Sum of electronic and thermal Energies -1249.749114 Eh
Sum of electronic and thermal Enthalpies -1249.748170 Eh
Sum of electronic and thermal Free Energies -1249.805302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 3.1106 0.4562 3.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2062 -77.3532 -75.5402 0.6356 -0.0043 -0.2609

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