GENERAL INFO

Title: 000069309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42379
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: -1249.97205239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4624 2.7470 1.0010 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2247 -80.0437 -75.5872 -3.3303 0.8401 -0.3439

JOB |

Energies

Energy Value Units
SCF Done: -1249.97201547 Eh
Zero-point correction 0.212458 Eh
Thermal correction to Energy 0.225722 Eh
Thermal correction to Enthalpy 0.226666 Eh
Thermal correction to Gibbs Free Energy 0.169361 Eh
Sum of electronic and zero-point Energies -1249.759557 Eh
Sum of electronic and thermal Energies -1249.746293 Eh
Sum of electronic and thermal Enthalpies -1249.745349 Eh
Sum of electronic and thermal Free Energies -1249.802654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 2.8672 0.7343 2.9600

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9120 -77.8241 -75.3697 -0.0317 -0.0023 0.3321

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